3,7-Dimethylocta-2,6-dienenitrile
| Common Name: |
3,7-Dimethylocta-2,6-dienenitrile |
| IUPAC Name: |
(2E)-3,7-dimethylocta-2,6-dienenitrile |
| Molecular Formula: |
C12H13N |
| SMILES: |
CC(=CCCC(=CC#N)C)C |
| Inchi: |
1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+ |
| Inchi Key: |
HLCSDJLATUNSSI-JXMROGBWSA-N |
| Cas No: |
5146-66-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
171.24 |
| Mass (g/mol) |
149.12 |
| Molar Refractivity |
54.72 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
23.79 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
222.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.025 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.25 |
| LogP |
3.203 |
| iLOGP |
2.45 |
| XLOGP3 |
3.28 |
| WLOGP |
3.09 |
| MLOGP |
2.89 |
| ESOL Log S |
-3.11 |
| ESOL Solubility (mg/ml) |
0.132 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.45 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.76 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-5.02 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.36 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.901 |
| 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 |
