3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-
| Common Name: |
3-Cyclohexene-1-carbonitrile, 3,5-dimethyl- |
| IUPAC Name: |
3,5-dimethylcyclohex-3-ene-1-carbonitrile |
| Molecular Formula: |
C9H13N |
| SMILES: |
CC1CC(CC(=C1)C)C#N |
| Inchi: |
1S/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9H,4-5H2,1-2H3 |
| Inchi Key: |
PHYAMLKALRTMOP-UHFFFAOYSA-N |
| Cas No: |
66848-40-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
135.21 |
| Mass (g/mol) |
135.105 |
| Molar Refractivity |
42.54 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
23.79 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
221.00 to 223.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.097 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
2.502 |
| iLOGP |
2.09 |
| XLOGP3 |
1.71 |
| WLOGP |
2.50 |
| MLOGP |
1.89 |
| ESOL Log S |
-1.76 |
| ESOL Solubility (mg/ml) |
2.37 |
| ESOL Solubility (mol/l) |
0.018 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.83 |
| Ali Solubility (mg/ml) |
2.02 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.67 |
| Silicos-IT Solubility (mg/ml) |
2.92 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.91 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.515 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.889 |
| 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 |
