(S)-(-)-1-Phenyl-1-propanol
| Common Name: |
(S)-(-)-1-Phenyl-1-propanol |
| IUPAC Name: |
(1S)-1-phenylpropan-1-ol |
| Molecular Formula: |
C40H62O19 |
| SMILES: |
CCC(C1=CC=CC=C1)O |
| Inchi: |
1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1 |
| Inchi Key: |
DYUQAZSOFZSPHD-VIFPVBQESA-N |
| Cas No: |
613-87-6 |
| Name |
Value |
| Lipinski Violations |
2 |
| Ghose Violations |
3 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
5 |
| Name |
Value |
| Molecular Weight (g/mol) |
846.91 |
| Mass (g/mol) |
136.089 |
| Molar Refractivity |
203.74 |
| Net Charge |
|
| HBD |
|
| HBA |
19 |
| Rt Bonds |
27 |
| Rings |
1 |
| TPSA |
238.09 |
| Hetero Atoms |
1 |
| Heavy Atoms |
59 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
219.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.071 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.13 |
| iLOGP |
6.45 |
| XLOGP3 |
5.31 |
| WLOGP |
2.99 |
| MLOGP |
1.33 |
| ESOL Log S |
-6.65 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-10.06 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Insoluble |
| Silicos-IT LogSw |
-3.51 |
| Silicos-IT Solubility (mg/ml) |
0.26 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-7.70 |
| Bioavailability Score |
0.17 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.827 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.31 |
| 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 |
