1-Penten-3-ol, 2-methyl-1-(methylbicyclo(2.2.1)hept-5-en-2-yl)-
| Common Name: |
1-Penten-3-ol, 2-methyl-1-(methylbicyclo(2.2.1)hept-5-en-2-yl)- |
| IUPAC Name: |
(E)-2-methyl-1-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)pent-1-en-3-ol |
| Molecular Formula: |
C14H22O |
| SMILES: |
CCC(C(=CC1(CC2CC1C=C2)C)C)O |
| Inchi: |
1S/C14H22O/c1-4-13(15)10(2)8-14(3)9-11-5-6-12(14)7-11/h5-6,8,11-13,15H,4,7,9H2,1-3H3/b10-8+ |
| Inchi Key: |
RZXAQFGBENAOAJ-CSKARUKUSA-N |
| Cas No: |
67739-11-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.32 |
| Mass (g/mol) |
206.167 |
| Molar Refractivity |
65.14 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
295.00 to 296.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000157 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
3.306 |
| iLOGP |
3.04 |
| XLOGP3 |
3.80 |
| WLOGP |
3.31 |
| MLOGP |
3.30 |
| ESOL Log S |
-3.32 |
| ESOL Solubility (mg/ml) |
0.1 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.92 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.01 |
| Silicos-IT Solubility (mg/ml) |
2 |
| 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) |
-4.86 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.208 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.097 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
