(S)-(-)-2-Methyl-1-butanol
| Common Name: |
(S)-(-)-2-Methyl-1-butanol |
| IUPAC Name: |
(2S)-2-methylbutan-1-ol |
| Molecular Formula: |
C3H5NaO2 |
| SMILES: |
CCC(C)CO |
| Inchi: |
1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 |
| Inchi Key: |
QPRQEDXDYOZYLA-YFKPBYRVSA-N |
| Cas No: |
1565-80-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
96.06 |
| Mass (g/mol) |
88.089 |
| Molar Refractivity |
16.36 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
40.13 |
| Hetero Atoms |
1 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
128.00 to 129.00 |
| Vapor Pressure (mmHg@25.00 °C) |
4.76 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
1.025 |
| iLOGP |
-7.68 |
| XLOGP3 |
0.33 |
| WLOGP |
-0.85 |
| MLOGP |
0.03 |
| ESOL Log S |
-0.58 |
| ESOL Solubility (mg/ml) |
25.4 |
| ESOL Solubility (mol/l) |
0.265 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.74 |
| Ali Solubility (mg/ml) |
17.6 |
| Ali Solubility (mol/l) |
0.18 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.09 |
| Silicos-IT Solubility (mg/ml) |
118 |
| Silicos-IT Solubility (mol/l) |
1.22 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.65 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.429 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.99 |
| 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 |
