(1E,6Z)-7,11-Dimethyl-3-methylidenedodeca-1,6,10-trien-1-ol
| Common Name: |
(1E,6Z)-7,11-Dimethyl-3-methylidenedodeca-1,6,10-trien-1-ol |
| IUPAC Name: |
(1E,6Z)-7,11-dimethyl-3-methylidenedodeca-1,6,10-trien-1-ol |
| Molecular Formula: |
C15H24O |
| SMILES: |
CC(=CCC/C(=CCCC(=C)/C=C/O)/C)C |
| Inchi: |
1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12,16H,4-6,8,10H2,1-3H3/b12-11+,14-9- |
| Inchi Key: |
RDIPOUVTTXVTHV-BVIMHVQXSA-N |
| Cas No: |
CAS-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.35 |
| Mass (g/mol) |
220.183 |
| Molar Refractivity |
73.89 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
|
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.47 |
| LogP |
5.5 |
| iLOGP |
3.36 |
| XLOGP3 |
5.48 |
| WLOGP |
5.09 |
| MLOGP |
3.76 |
| ESOL Log S |
-4.20 |
| ESOL Solubility (mg/ml) |
0.014 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.66 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.81 |
| Silicos-IT Solubility (mg/ml) |
0.34 |
| 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) |
-3.75 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.68 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.852 |
| Carcinogenicity (Binary) |
1 |
| 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 |
