6,10,14-Hexadecatrien-3-ol, 3,7,11,15-tetramethyl-
| Common Name: |
6,10,14-Hexadecatrien-3-ol, 3,7,11,15-tetramethyl- |
| IUPAC Name: |
(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-3-ol |
| Molecular Formula: |
C20H36O |
| SMILES: |
CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O |
| Inchi: |
1S/C20H36O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h11,13,15,21H,7-10,12,14,16H2,1-6H3/b18-13+,19-15+ |
| Inchi Key: |
SAHYANTVORDRQI-HQSZAHFGSA-N |
| Cas No: |
70851-60-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
292.50 |
| Mass (g/mol) |
292.277 |
| Molar Refractivity |
98.03 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
10 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
140.00 @ 0.10 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
6.347 |
| iLOGP |
4.81 |
| XLOGP3 |
6.72 |
| WLOGP |
6.35 |
| MLOGP |
5.05 |
| ESOL Log S |
-5.23 |
| ESOL Solubility (mg/ml) |
0.002 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.95 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.77 |
| 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) |
-3.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.56 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.419 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
