3,6-Dimethyl-3-vinylhept-5-en-2-ol
| Common Name: |
3,6-Dimethyl-3-vinylhept-5-en-2-ol |
| IUPAC Name: |
3-ethenyl-3,6-dimethylhept-5-en-2-ol |
| Molecular Formula: |
C8H16O2S |
| SMILES: |
CC(C(C)(CC=C(C)C)C=C)O |
| Inchi: |
1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h6-7,10,12H,1,8H2,2-5H3 |
| Inchi Key: |
VLWIAHOZUQCLJS-UHFFFAOYSA-N |
| Cas No: |
85136-10-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
176.28 |
| Mass (g/mol) |
168.151 |
| Molar Refractivity |
49.45 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
51.60 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
237.00 to 238.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
2.916 |
| iLOGP |
2.59 |
| XLOGP3 |
1.87 |
| WLOGP |
2.08 |
| MLOGP |
1.96 |
| ESOL Log S |
-1.72 |
| ESOL Solubility (mg/ml) |
3.4 |
| ESOL Solubility (mol/l) |
0.019 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.58 |
| Ali Solubility (mg/ml) |
0.47 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.10 |
| Silicos-IT Solubility (mg/ml) |
1.39 |
| 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) |
-6.05 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.539 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.026 |
| 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 |
