2-Propen-1-ol, 2-methyl-3-phenyl-
| Common Name: |
2-Propen-1-ol, 2-methyl-3-phenyl- |
| IUPAC Name: |
(E)-2-methyl-3-phenylprop-2-en-1-ol |
| Molecular Formula: |
C10H12O |
| SMILES: |
CC(=CC1=CC=CC=C1)CO |
| Inchi: |
1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7,11H,8H2,1H3/b9-7+ |
| Inchi Key: |
LLNAMUJRIZIXHF-VQHVLOKHSA-N |
| Cas No: |
1504-55-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
148.20 |
| Mass (g/mol) |
148.089 |
| Molar Refractivity |
47.31 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
288.00 to 289.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
2.082 |
| iLOGP |
2.21 |
| XLOGP3 |
2.30 |
| WLOGP |
1.97 |
| MLOGP |
2.40 |
| ESOL Log S |
-2.48 |
| ESOL Solubility (mg/ml) |
0.491 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.36 |
| Ali Solubility (mg/ml) |
0.64 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.68 |
| Silicos-IT Solubility (mg/ml) |
0.31 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.57 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.83 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.789 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
