3-(4-Ethylphenyl)-2,2-dimethylpropanenitrile
| Common Name: |
3-(4-Ethylphenyl)-2,2-dimethylpropanenitrile |
| IUPAC Name: |
3-(4-ethylphenyl)-2,2-dimethylpropanenitrile |
| Molecular Formula: |
C13H17N |
| SMILES: |
CCC1=CC=C(C=C1)CC(C)(C)C#N |
| Inchi: |
1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3 |
| Inchi Key: |
NWMCCMGWYCKNJR-UHFFFAOYSA-N |
| Cas No: |
134123-93-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
187.28 |
| Mass (g/mol) |
187.136 |
| Molar Refractivity |
59.90 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
23.79 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
311.00 to 312.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.46 |
| LogP |
3.341 |
| iLOGP |
2.67 |
| XLOGP3 |
3.60 |
| WLOGP |
3.34 |
| MLOGP |
3.25 |
| ESOL Log S |
-3.39 |
| ESOL Solubility (mg/ml) |
0.077 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.79 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.50 |
| 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) |
-4.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.773 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.654 |
| Carcinogenicity (Binary) |
1 |
| 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 |
