(1S,5S)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
| Common Name: |
(1S,5S)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| IUPAC Name: |
(1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| Molecular Formula: |
C15H24 |
| SMILES: |
CC1=CCC2CC1C2(C)CCC=C(C)C |
| Inchi: |
1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1 |
| Inchi Key: |
YMBFCQPIMVLNIU-ZYOSVBKOSA-N |
| Cas No: |
13474-59-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.35 |
| Mass (g/mol) |
204.188 |
| Molar Refractivity |
68.78 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
0.00 |
| Hetero Atoms |
0 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
259.00 to 260.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.021 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
4.725 |
| iLOGP |
3.41 |
| XLOGP3 |
6.45 |
| WLOGP |
4.73 |
| MLOGP |
4.63 |
| ESOL Log S |
-4.97 |
| ESOL Solubility (mg/ml) |
0.002 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.24 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-3.55 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-2.97 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.127 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.319 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
