(S)-1-Methoxy-3-heptanethiol
| Common Name: |
(S)-1-Methoxy-3-heptanethiol |
| IUPAC Name: |
(3S)-1-methoxyheptane-3-thiol |
| Molecular Formula: |
C18H32O3 |
| SMILES: |
CCCCC(CCOC)S |
| Inchi: |
1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1 |
| Inchi Key: |
HRYCNFLXCKVTER-QMMMGPOBSA-N |
| Cas No: |
400052-49-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
296.44 |
| Mass (g/mol) |
162.108 |
| Molar Refractivity |
86.56 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
35.53 |
| Hetero Atoms |
2 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
203.00 to 204.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.4 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
2.512 |
| iLOGP |
4.01 |
| XLOGP3 |
4.49 |
| WLOGP |
4.28 |
| MLOGP |
3.40 |
| ESOL Log S |
-4.04 |
| ESOL Solubility (mg/ml) |
0.027 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.96 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.76 |
| Silicos-IT Solubility (mg/ml) |
0.05 |
| 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) |
-4.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.109 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.517 |
| Carcinogenicity (Binary) |
1 |
| 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 |
