Diphenyl p-tolyl phosphate
| Common Name: | Diphenyl p-tolyl phosphate |
| IUPAC Name: | (4-methylphenyl) diphenyl phosphate |
| Molecular Formula: | C19H17O4P |
| SMILES: | CC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 |
| Inchi: | 1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3 |
| Inchi Key: | OJUZRFGUKHQNJX-UHFFFAOYSA-N |
| Cas No: | 78-31-9 |
| Name | Value |
|---|
| Lipinski Violations | 0 |
|---|
| Ghose Violations | 1 |
|---|
| Veber Violations | 0 |
|---|
| Egan Violations | 0 |
|---|
| Muegge Violations | 0 |
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| Name | Value |
|---|
| Molecular Weight (g/mol) | 340.31 |
|---|
| Mass (g/mol) | 340.086 |
|---|
| Molar Refractivity | 93.78 |
|---|
| Net Charge | |
|---|
| HBD | |
|---|
| HBA | 4 |
|---|
| Rt Bonds | 6 |
|---|
| Rings | 3 |
|---|
| TPSA | 54.57 |
|---|
| Hetero Atoms | 5 |
|---|
| Heavy Atoms | 24 |
|---|
| Aromatic Heavy Atoms | 18 |
|---|
| Melting Point (°C) | -40 |
|---|
| Boiling Point (°C@760.00mm Hg) | |
|---|
| Vapor Pressure (mmHg@25.00 °C) | |
|---|
| Vapor Density (Air =1) | |
|---|
| Fraction Csp3 | 0.05 |
|---|
| LogP | 5.64 |
|---|
| iLOGP | 3.50 |
|---|
| XLOGP3 | 4.51 |
|---|
| WLOGP | 5.64 |
|---|
| MLOGP | 4.02 |
|---|
| ESOL Log S | -4.95 |
|---|
| ESOL Solubility (mg/ml) | 0.004 |
|---|
| ESOL Solubility (mol/l) | 0 |
|---|
| ESOL Class: esol_class | Moderately soluble |
|---|
| Ali Log S | -5.38 |
|---|
| Ali Solubility (mg/ml) | 0 |
|---|
| Ali Solubility (mol/l) | 0 |
|---|
| Ali Class | Moderately soluble |
|---|
| Silicos-IT LogSw | -7.02 |
|---|
| Silicos-IT Solubility (mg/ml) | 0 |
|---|
| Silicos-IT Solubility (mol/l) | 0 |
|---|
| Silicos-IT Class | Poorly soluble |
|---|
| Name | Value |
|---|
| GI Absorption | High |
|---|
| BBB Permeable | 1 |
|---|
| PgP Substrate | 0 |
|---|
| Log Kp (cm/s) | -5.17 |
|---|
| Bioavailability Score | 0.55 |
|---|
| Caco2 | 1 |
|---|
| Human Intestinal Absorption | 1 |
|---|
| Plasm Protein Binding | 1.164 |
|---|
| CYP1A2 Inhibitor | 1 |
|---|
| CYP2C19 Inhibitor | 1 |
|---|
| CYP2C9 Inhibitor | 1 |
|---|
| CYP2D6 inhibitor | 0 |
|---|
| CYP3A4 inhibitor | 0 |
|---|
| Ames mutagenesis | 0 |
|---|
| Acute Oral Toxicity | 1.533 |
|---|
| Carcinogenicity (Binary) | 1 |
|---|
| Carcinogenicity (Trinary) | Non-required |
|---|
| Eye Irritation | 1 |
|---|
| Hepatotoxicity | 1 |
|---|
| Androgen Receptor Binding | 1 |
|---|
| Aromatase Binding | 0 |
|---|
| Estrogen Receptor Binding | 1 |
|---|
| Glucocorticoid Receptor Binding | 0 |
|---|
| Thyroid Receptor Binding | 0 |
|---|
| BRCP inhibitor | 0 |
|---|
| BSEP inhibitor | 1 |
|---|
| OATP1B1 inhibitor | 1 |
|---|
| OATP1B3 inhibitor | 1 |
|---|
| OATP2B1 inhibitor | 0 |
|---|
| OCT1 inhibitor | 0 |
|---|
| OCT2 inhibitor | 0 |
|---|
