(R)-(+)-1-Phenyl-1-propanol
| Common Name: |
(R)-(+)-1-Phenyl-1-propanol |
| IUPAC Name: |
(1R)-1-phenylpropan-1-ol |
| Molecular Formula: |
C6H14O |
| 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-/m1/s1 |
| Inchi Key: |
DYUQAZSOFZSPHD-SECBINFHSA-N |
| Cas No: |
1565-74-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
102.17 |
| Mass (g/mol) |
136.089 |
| Molar Refractivity |
32.12 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
219 |
| Vapor Pressure (mmHg@25.00 °C) |
0.071 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.13 |
| iLOGP |
1.93 |
| XLOGP3 |
1.77 |
| WLOGP |
1.41 |
| MLOGP |
1.53 |
| ESOL Log S |
-1.39 |
| ESOL Solubility (mg/ml) |
4.16 |
| ESOL Solubility (mol/l) |
0.041 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.81 |
| Ali Solubility (mg/ml) |
1.57 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.27 |
| Silicos-IT Solubility (mg/ml) |
5.53 |
| Silicos-IT Solubility (mol/l) |
0.05 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.67 |
| Bioavailability Score |
0.55 |
| 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 |
