Cyclopentanol, 2-(2-hexenyl)-
| Common Name: |
Cyclopentanol, 2-(2-hexenyl)- |
| IUPAC Name: |
2-[(E)-hex-2-enyl]cyclopentan-1-ol |
| Molecular Formula: |
C11H20O |
| SMILES: |
CCCC=CCC1CCCC1O |
| Inchi: |
1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h4-5,10-12H,2-3,6-9H2,1H3/b5-4+ |
| Inchi Key: |
OLPVLAJYJZWXPZ-SNAWJCMRSA-N |
| Cas No: |
34686-67-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.28 |
| Mass (g/mol) |
168.151 |
| Molar Refractivity |
53.56 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
85.00 @ 2.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.82 |
| LogP |
2.974 |
| iLOGP |
2.80 |
| XLOGP3 |
3.02 |
| WLOGP |
2.89 |
| MLOGP |
2.59 |
| ESOL Log S |
-2.52 |
| ESOL Solubility (mg/ml) |
0.506 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.11 |
| Ali Solubility (mg/ml) |
0.13 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.92 |
| Silicos-IT Solubility (mg/ml) |
2.04 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.093 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.957 |
| 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 |
