3-(4,7,7-Trimethylbicyclo(4.1.0)hept-3-ylidene)propiononitrile
| Common Name: |
3-(4,7,7-Trimethylbicyclo(4.1.0)hept-3-ylidene)propiononitrile |
| IUPAC Name: |
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile |
| Molecular Formula: |
C13H19N |
| SMILES: |
CC1CC2C(C2(C)C)CC1=CCC#N |
| Inchi: |
1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5- |
| Inchi Key: |
WHPKEUKLQUSZBC-YHYXMXQVSA-N |
| Cas No: |
68804-02-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
189.30 |
| Mass (g/mol) |
189.152 |
| Molar Refractivity |
59.39 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
23.79 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
286.00 to 287.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.77 |
| LogP |
3.529 |
| iLOGP |
2.73 |
| XLOGP3 |
2.86 |
| WLOGP |
3.53 |
| MLOGP |
3.04 |
| ESOL Log S |
-2.75 |
| ESOL Solubility (mg/ml) |
0.337 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.02 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.80 |
| Silicos-IT Solubility (mg/ml) |
0.3 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.742 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.403 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
