(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 |