3-Mercapto-2-methylpentanal
| Common Name: |
3-Mercapto-2-methylpentanal |
| IUPAC Name: |
2-methyl-3-sulfanylpentanal |
| Molecular Formula: |
C8H16OS |
| SMILES: |
CCC(C(C)C=O)S |
| Inchi: |
1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 |
| Inchi Key: |
FSAGSGCELJTQFN-UHFFFAOYSA-N |
| Cas No: |
227456-28-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
160.28 |
| Mass (g/mol) |
132.061 |
| Molar Refractivity |
48.70 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
55.87 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
98.00 to 100.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.98 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
1.53 |
| iLOGP |
1.99 |
| XLOGP3 |
2.35 |
| WLOGP |
2.45 |
| MLOGP |
2.07 |
| ESOL Log S |
-1.92 |
| ESOL Solubility (mg/ml) |
1.93 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-3.16 |
| Ali Solubility (mg/ml) |
0.11 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.39 |
| Silicos-IT Solubility (mg/ml) |
0.66 |
| 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) |
-5.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.453 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.589 |
| 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 |
