2-Hexenoic acid, 2-methyl-
| Common Name: |
2-Hexenoic acid, 2-methyl- |
| IUPAC Name: |
(E)-2-methylhex-2-enoic acid |
| Molecular Formula: |
C6H10O2 |
| SMILES: |
CCCC=C(C)C(=O)O |
| Inchi: |
1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+ |
| Inchi Key: |
AKOVMBAFZSPEQU-AATRIKPKSA-N |
| Cas No: |
28897-58-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
114.14 |
| Mass (g/mol) |
128.084 |
| Molar Refractivity |
32.25 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
105.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.105 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.817 |
| iLOGP |
1.60 |
| XLOGP3 |
1.59 |
| WLOGP |
1.43 |
| MLOGP |
1.17 |
| ESOL Log S |
-1.35 |
| ESOL Solubility (mg/ml) |
5.08 |
| ESOL Solubility (mol/l) |
0.045 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.98 |
| Ali Solubility (mg/ml) |
1.18 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.48 |
| Silicos-IT Solubility (mg/ml) |
37.5 |
| Silicos-IT Solubility (mol/l) |
0.33 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.87 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.799 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.005 |
| 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 |
