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Tris(2,4-di-tert-butylphenyl)phosphate
- Family: Fungi - Bionectriaceae
- Kingdom: Fungi
- Class: (Tert-Butylphenyl)Phosphate
| Canonical Smiles | O=P(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C |
|---|---|
| InChI | InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3 |
| InChIKey | AZSKHRTUXHLAHS-UHFFFAOYSA-N |
| Formula | C42H63O4P |
| HBA | 4 |
| HBD | 0 |
| MW | 662.94 |
| Rotatable Bonds | 6 |
| TPSA | 44.76 |
| LogP | 13.12 |
| Number Rings | 3 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 662.45 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bionectria sp. | Bionectriaceae | Fungi | — |
Showing of synonyms
Tris(2,4-di-tert-butylphenyl)phosphate
95906-11-9
Tris(2,4-di-tert-butylphenyl) phosphate
Tris(2,4-ditert-butylphenyl)phosphate
Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphate (3:1)
Phenol, 2,4-bis(1,1-dimethylethyl)-, 1,1',1''-phosphate
F32IRS6B46
ALCANOX 240
DTXSID20893779
Tris (2,4-di-tert-butylphenyl) phosphate
D-16834
D-16-834
TRIS(2,4-BIS(2-METHYL-2-PROPANYL)PHENYL) PHOSPHATE
DTXCID501323824
Tris(2,4-ditert-butylphenyl) phosphate
UNII-F32IRS6B46
SCHEMBL82774
2,4-Bis(1,1-dimethylethyl)phenol 1,1',1''-Phosphate
C42H63O4P
CHEBI:178063
BCP32976
EX-A5041
VDA90611
AAN06119?
GEO-04586
MFCD29918884
MSK160926
Tris(2,4-di-t-butylphenyl)phosphate
AKOS027323967
Tris(2,4-di-t-butylphenyl) phosphate
HY-136177R
Tris(2,4-di-tert.butylphenyl)phosphate
1ST160926
DB-257236
HY-136177
MSK160926-1000
CS-0120276
NS00066890
F88504
1ST160926-1000
Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphate
D 16-834
Tris(2,4-di-tert-butylphenyl)phosphate (Standard)
Q27277562
Tris(2,4-di-tert-butylphenyl)phosphate Solution in Toluene, 1000?g/mL
Tris(2,4-di-tert-butylphenyl)phosphate Solution in Toluene, 1000mug/mL
No compound-protein relationship available.
SMILES: c1ccccc1OP(=O)(Oc2ccccc2)Oc3ccccc3
Level: 2
Mol. Weight: 662.94 g/mol
SMILES: c1ccccc1OP(=O)Oc2ccccc2
Level: 1
Mol. Weight: 662.94 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 662.94 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.94
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.630
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 2.760
- Plasma Protein Binding
- 103.6
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.750
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 3.780
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- -0.930
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.650
- Micronucleos
- Safe
- NR-AhR
- Safe
- 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
- -11272.350
- Rat (Acute)
- 1.750
- Rat (Chronic Oral)
- 2.420
- Fathead Minnow
- 36.420
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 393.710
- Hydration Free Energy
- -2.770
- Log(D) at pH=7.4
- 5.120
- Log(P)
- 13.5
- Log S
- -7.3
- Log(Vapor Pressure)
- -11.1
- Melting Point
- 110.86
- pKa Acid
- 14.14
- pKa Basic
- 5.39
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7246 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 2 | 0.7209 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 4 | 0.7182 |