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Nilotinin D1

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O[C@@H]1C(OC2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)OC1[C@@H](OC([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI	InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-43-61(117-66(104)19-3-29(78)47(91)30(79)4-19)63(120-68(106)21-7-33(82)49(93)34(83)8-21)64(75(116-43)123-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-15-40(89)54(98)57(101)59(26)114-41-12-23(11-37(86)51(41)95)70(108)122-74-58(102)62(119-67(105)20-5-31(80)48(92)32(81)6-20)60-42(115-74)17-113-71(109)24-13-38(87)52(96)55(99)44(24)45-25(72(110)118-60)14-39(88)53(97)56(45)100/h1-15,42-43,58,60-64,74-102H,16-17H2/t42?,43?,58-,60+,61+,62+,63-,64?,74?,75-/m0/s1
InChIKey	DLNRSLDKCGSBNH-LPIUFBCESA-N
Formula	C₇₅H₅₆O₄₈
HBA	48
HBD	27
MW	1725.23
Rotatable Bonds	17
TPSA	810.6
LogP	2.77
Number Rings	12
Number Aromatic Rings	9
Heavy Atom Count	123
Formal Charge	0
Fraction CSP3	0.16
Exact Mass	1724.19
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tamarix nilotica	Tamaricaceae	Plantae	189799

Showing of synonyms

Orabi MA, Taniguchi S, et al. (2009). Monomeric and dimeric hydrolysable tannins of Tamarix nilotica. Phytochemistry,2009,70(10),1286-1293. [View] [PubMed]

Pubchem: 163060329

Nmrshiftdb2: 60055354

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(C(O2)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)CC(OC(=O)c9ccccc9)C(OC(=O)c1cccc2)C8COC(=O)c(c3c12)cccc3

Level: 8

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(C(O2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CC(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(CO2)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CC(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(C(O2)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)CCC(OC(=O)c9cccc1)C8COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2OC(COC(=O)c3ccccc3)CC(OC(=O)c4ccccc4)C2OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CC(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2COC(OC(=O)c3ccccc3)C(C2OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CC(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(C(O2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CC(OC(=O)c7ccccc7)C(OC(=O)c8cccc9)C6COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(OC(=O)c3ccccc3)C(CO2)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CC(OC(=O)c7ccccc7)C(OC(=O)c8cccc9)C6COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(CO2)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CC(OC(=O)c7ccccc7)C(OC(=O)c8cccc9)C6COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(C(O2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CCC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(CO2)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CCC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2OC(COC(=O)c3ccccc3)CC(OC(=O)c4ccccc4)C2OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CCC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2OCCC(OC(=O)c3ccccc3)C2OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CC(OC(=O)c7ccccc7)C(OC(=O)c8cccc9)C6COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CC(OC(=O)c7ccccc7)C(OC(=O)c8cccc9)C6COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2COC(OC(=O)c3ccccc3)C(C2OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CCC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(C2)COC(OC(=O)c3ccccc3)C2OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CC(OC(=O)c7ccccc7)C(OC(=O)c8cccc9)C6COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C(O3)OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C3COC(=O)c7ccccc7

Level: 6

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(CO2)OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CC(OC(=O)c6ccccc6)C(OC(=O)c7cccc8)C5COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(C(O2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CCC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(OC(=O)c3ccccc3)C(CO2)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CCC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(CO2)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CCC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2OCCC(OC(=O)c3ccccc3)C2OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CCC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CCC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CC(OC(=O)c6ccccc6)C(OC(=O)c7cccc8)C5COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(OCCC2)C2OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CC(OC(=O)c6ccccc6)C(OC(=O)c7cccc8)C5COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CC(OC(=O)c6ccccc6)C(OC(=O)c7cccc8)C5COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(C2)COC(OC(=O)c3ccccc3)C2OC(=O)c4c(cccc4)Oc(ccc5)cc5C(=O)OC(O6)CCC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)C(O2)OC(=O)c6ccccc6

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CC(COC(=O)c5ccccc5)OC3OC(=O)c6ccccc6

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)C(OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)C3COC(=O)c6ccccc6

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C(O3)OC(=O)c4ccccc4)CC(OC(=O)c5ccccc5)C3COC(=O)c6ccccc6

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C3OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)OCC3OC(=O)c6ccccc6

Level: 5

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(CO2)OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CCC(OC(=O)c6cccc7)C5COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CCC(OC(=O)c6cccc7)C5COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(OCCC2)C2OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CCC(OC(=O)c6cccc7)C5COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(ccc4)cc4C(=O)OC(O5)CCC(OC(=O)c6cccc7)C5COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(ccc3)cc3C(=O)OC(O4)CC(OC(=O)c5ccccc5)C(OC(=O)c6cccc7)C4COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(OC(=O)c4ccccc4)C(O2)OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)CC(O2)OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(CO2)OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2OC(COC(=O)c3ccccc3)CC(OC(=O)c4ccccc4)C2OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)OCC2OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)CC(OC(=O)c4ccccc4)C3COC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)C(OC(=O)c4ccccc4)CC3COC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C(O3)OC(=O)c4ccccc4)CCC3COC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)OCC(C3)OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CCOC3OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C3OC(=O)c4ccccc4)COCC3OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1725.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(ccc3)cc3C(=O)OC(O4)CCC(OC(=O)c5cccc6)C4COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CC(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(OC(=O)c3ccccc3)C(O2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(OC(=O)c3ccccc3)CC(O2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CCC(O2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(CO2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(CCO2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)OCC(C2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)COCC2OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)COC(C2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)CCOC2OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)CCC3COC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3CC(COC3)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OCCC3)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(COCC3)C3OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CC(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CCC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCCC(O2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(CO2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(CCO2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCC(OC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2CC(OCC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2CC(COC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OCCC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc3ccccc3

Level: 2

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CCC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCCCO2

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCOCC2

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCCOC2

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCCCO2

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 1725.23 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 1725.23 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1725.23 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1725.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 782732789186691000000000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 102293892067055080000000000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.29
Plasma Protein Binding: 0.36
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 10.65
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2379125007151274600000000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -971424508713501600000
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Toxic
T. Pyriformis: -185658489929826840000000000000000
Rat (Acute): 149725896679573200
Rat (Chronic Oral): 398221254185615700000000
Fathead Minnow: 234354307920364770000000000000
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 20881434212643410000000000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -11607994431011658000000000
Log(P): -1351307438545454500000
Log S: -11.92
Log(Vapor Pressure): -687615106489163700000000000000
Melting Point: -208941549122347070000000
pKa Acid: -5010359615329985000000000000
pKa Basic: -40308197046056590000000000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9087
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9087
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8855
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8855
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.8595
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.8595
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8551
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8551
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8448
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8448
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8336
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8336
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.8198
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.8198
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8189
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8189
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8163
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8163
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8105
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8105
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8082
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8082
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8062
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8062
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8007
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8007
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.7735
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.7735
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7631
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7631
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7422
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7422
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7224
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7224
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7200
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7200
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7173
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7173
Single-strand selective monofunctional uracil DNA glycosylase	Q9YGN6	SMUG1_XENLA	Xenopus laevis	4	0.7126
Single-strand selective monofunctional uracil DNA glycosylase	Q9YGN6	SMUG1_XENLA	Xenopus laevis	4	0.7126
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7108
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7108
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7099
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7099
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.7036
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.7036
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7000
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7000

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