4-Methyl-2-pentenoic acid
| Strength: |
medium |
| Evidences: |
|
View
Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015
|
|
| Common Name: |
4-Methyl-2-pentenoic acid |
| IUPAC Name: |
(E)-4-methylpent-2-enoic acid |
| Molecular Formula: |
C12H14O2S2 |
| SMILES: |
CC(C)C=CC(=O)O |
| Inchi: |
1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+ |
| Inchi Key: |
QAOXMQCWUWZZNC-ONEGZZNKSA-N |
| Cas No: |
10321-71-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
254.37 |
| Mass (g/mol) |
114.068 |
| Molar Refractivity |
68.99 |
| Net Charge |
-1 |
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
76.88 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
34.00 to 35.00 |
| Boiling Point (°C@760.00mm Hg) |
203.00 to 204.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.052 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
1.283 |
| iLOGP |
3.41 |
| XLOGP3 |
3.76 |
| WLOGP |
4.91 |
| MLOGP |
2.10 |
| ESOL Log S |
-4.05 |
| ESOL Solubility (mg/ml) |
0.023 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.07 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.12 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-5.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.604 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.537 |
| 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 |
