3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene
| Common Name: |
3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene |
| IUPAC Name: |
3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene |
| Molecular Formula: |
C5H12OS |
| SMILES: |
CC(CCC=C(C)C)C1CCC(=C)C=C1 |
| Inchi: |
1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3 |
| Inchi Key: |
PHWISBHSBNDZDX-UHFFFAOYSA-N |
| Cas No: |
20307-83-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
120.21 |
| Mass (g/mol) |
204.188 |
| Molar Refractivity |
34.90 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
45.53 |
| Hetero Atoms |
0 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
270.00 to 272.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.011 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.891 |
| iLOGP |
1.90 |
| XLOGP3 |
0.91 |
| WLOGP |
1.12 |
| MLOGP |
1.16 |
| ESOL Log S |
-0.89 |
| ESOL Solubility (mg/ml) |
15.3 |
| ESOL Solubility (mol/l) |
0.127 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.45 |
| Ali Solubility (mg/ml) |
4.25 |
| Ali Solubility (mol/l) |
0.04 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.37 |
| Silicos-IT Solubility (mg/ml) |
5.09 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.39 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.958 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.444 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
