3,7,11,15-Tetramethyl-2-hexadecen-1-OL
| Common Name: |
3,7,11,15-Tetramethyl-2-hexadecen-1-OL |
| IUPAC Name: |
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol |
| Molecular Formula: |
C20H40O |
| SMILES: |
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C |
| Inchi: |
1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+ |
| Inchi Key: |
BOTWFXYSPFMFNR-HMMYKYKNSA-N |
| Cas No: |
7541-49-3 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
296.53 |
| Mass (g/mol) |
296.308 |
| Molar Refractivity |
98.94 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
13 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
< 25 |
| Boiling Point (°C@760.00mm Hg) |
130.00 to 135.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000008 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
6.364 |
| iLOGP |
4.71 |
| XLOGP3 |
8.19 |
| WLOGP |
6.36 |
| MLOGP |
5.25 |
| ESOL Log S |
-5.98 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-8.47 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.51 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-2.29 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.851 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.463 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
