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Zygiaoside C

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpene Saponin

Canonical Smiles	OCC1OC(OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)O)(C=C)C)/C)C(CC3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)OC2OC(COC3OCC(C(C3O)O)O)C(C(C2OC2OC(CO)C(C(C2O)O)O)O)O)(C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C(C1O)O)CO
InChI	InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)33(3)115-76)20-14-15-32(2)70(111)122-47-25-86(79(112)128-78-69(58(103)52(97)40(28-89)120-78)127-75-65(110)67(125-73-62(107)56(101)50(95)38(26-87)117-73)66(34(4)116-75)124-72-61(106)53(98)41(29-90)119-72)36(23-80(47,5)6)35-16-17-44-83(10)21-19-46(81(7,8)43(83)18-22-84(44,11)85(35,12)24-45(86)92)123-77-68(126-74-63(108)57(102)51(96)39(27-88)118-74)59(104)54(99)42(121-77)31-114-71-60(105)49(94)37(91)30-113-71/h13,15-16,33-34,36-69,71-78,87-110H,1,14,17-31H2,2-12H3/b32-15+/t33?,34?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46+,47+,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?,76?,77?,78?,82-,83+,84-,85-,86-/m1/s1
InChIKey	ZGDVOUMOEHUZGP-XKEHKEEOSA-N
Formula	C₈₆H₁₃₈O₄₃
HBA	43
HBD	24
MW	1860.01
Rotatable Bonds	27
TPSA	676.57
LogP	-7.25
Number Rings	13
Number Aromatic Rings	0
Heavy Atom Count	129
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	1858.86
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia zygia	Mimosaceae	Plantae	1179219

Showing of synonyms

Noté OP, Simo LM, et al. (2019). Structural determination of two new acacic acid-type saponins from the stem barks of Albizia zygia (DC.) J. F. Macbr.. Natural product research,2019, 33(2), 180-188. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCC(C5)OC(=O)C=CCCCOC7CCCCO7)C=8C(CC6)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)C(OC2CCCCO2)CCC1COC1CCCCO1

Level: 8

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)C(OC2CCCCO2)CCC1COC1CCCCO1

Level: 7

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)C(OC2CCCCO2)CCC1COC1CCCCO1

Level: 7

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCC(C5)OC(=O)C=CCCCOC7CCCCO7)C=8C(CC6)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC1CCCCO1

Level: 7

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6)C=5C(CCC(C7)OC(=O)C=CCCCOC8CCCCO8)C67C(=O)OC(OCCC9)C9OC(C1)OCC(OC2CCCO2)C1OC1CCCCO1

Level: 7

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)C(OC2CCCCO2)CCC1COC1CCCCO1

Level: 7

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)C(OC1CCCCO1)CCC9COC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CC(CC6)OC7CCCCO7)C24C(=O)OC(OCCC8)C8OC(C9)OCC(OC1CCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)C(OC1CCCCO1)CCC9COC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)C(OC1CCCCO1)CCC9COC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)C(OC9CCCCO9)CCC8COC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CC(CC6)OC7CCCCO7)C24C(=O)OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(C8)OCC(OC9CCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CC(CC6)OC7CCCCO7)C24C(=O)OC(OCCC8)C8OC(OC9)CCC9OC1CCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)C(OC9CCCCO9)CCC8COC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)C(OC8CCCCO8)CCC7COC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OC8)CCC8OC9CCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)C(OC8CCCCO8)CCC7COC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(C7)OCC(OC8CCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCO8

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC(COCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 1860.01 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1860.01 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1860.01 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 1860.01 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 252587520757442820000000000000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 33010221237915260000000000000000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.35
Plasma Protein Binding: 89.29
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: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 1.78
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -767743208896704400000000000000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -313478620540821350000000000
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Toxic
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Toxic
NR-TR: Toxic
T. Pyriformis: -Infinity
Rat (Acute): 48316512345350080000000
Rat (Chronic Oral): 128505932473831520000000000000
Fathead Minnow: 75626117423138830000000000000000000
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Toxic
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 6738434850374163000000000000000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -3745896951852350000000000000000
Log(P): -436066640928548600000000000
Log S: -2.38
Log(Vapor Pressure): -221893263458868070000000000000000000
Melting Point: -67425401247029040000000000000
pKa Acid: -1616842429596334300000000000000000
pKa Basic: -13007446265429485000000000000000

No predicted protein targets found for this compound.

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