2-Cyclohexylidene-2-phenylacetonitrile
| Common Name: |
2-Cyclohexylidene-2-phenylacetonitrile |
| IUPAC Name: |
2-cyclohexylidene-2-phenylacetonitrile |
| Molecular Formula: |
C14H15N |
| SMILES: |
C1CCC(=C(C#N)C2=CC=CC=C2)CC1 |
| Inchi: |
1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2 |
| Inchi Key: |
ZHOOOLQOWQVYOE-UHFFFAOYSA-N |
| Cas No: |
10461-98-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
197.28 |
| Mass (g/mol) |
197.12 |
| Molar Refractivity |
63.01 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
23.79 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
350.00 to 351.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000042 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.36 |
| LogP |
3.928 |
| iLOGP |
2.72 |
| XLOGP3 |
3.62 |
| WLOGP |
3.93 |
| MLOGP |
3.03 |
| ESOL Log S |
-3.57 |
| ESOL Solubility (mg/ml) |
0.053 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.81 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.18 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.885 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.204 |
| 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 |
