Octanoic acid, 4-methyl-, (4S)-
| Common Name: |
Octanoic acid, 4-methyl-, (4S)- |
| IUPAC Name: |
(4S)-4-methyloctanoic acid |
| Molecular Formula: |
C9H18O2 |
| SMILES: |
CCCCC(C)CCC(=O)O |
| Inchi: |
1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1 |
| Inchi Key: |
LEGGANXCVQPIAI-QMMMGPOBSA-N |
| Cas No: |
128342-72-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
158.24 |
| Mass (g/mol) |
158.131 |
| Molar Refractivity |
47.15 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
271.6 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
2.678 |
| iLOGP |
2.17 |
| XLOGP3 |
3.04 |
| WLOGP |
2.68 |
| MLOGP |
2.28 |
| ESOL Log S |
-2.34 |
| ESOL Solubility (mg/ml) |
0.723 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.49 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.09 |
| Silicos-IT Solubility (mg/ml) |
1.29 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.11 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.731 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.927 |
| 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 |
