trans-And cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
| Common Name: |
trans-And cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol |
| IUPAC Name: |
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol |
| Molecular Formula: |
C9H16OS |
| SMILES: |
CC(=CCCC(=CC(C)(C)O)C)C |
| Inchi: |
1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+ |
| Inchi Key: |
BPIALUCKEZWHIF-PKNBQFBNSA-N |
| Cas No: |
479547-57-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
172.29 |
| Mass (g/mol) |
182.167 |
| Molar Refractivity |
52.69 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
42.37 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
252.00 to 253.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
3.45 |
| iLOGP |
2.28 |
| XLOGP3 |
2.23 |
| WLOGP |
2.52 |
| MLOGP |
2.28 |
| ESOL Log S |
-1.98 |
| ESOL Solubility (mg/ml) |
1.79 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.76 |
| Ali Solubility (mg/ml) |
0.3 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.04 |
| Silicos-IT Solubility (mg/ml) |
1.56 |
| 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) |
-5.77 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.819 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.713 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
