(S)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
| Common Name: |
(S)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol |
| IUPAC Name: |
2-[(1S)-4-methylcyclohex-3-en-1-yl]propane-2-thiol |
| Molecular Formula: |
C10H18S |
| SMILES: |
CC1=CCC(CC1)C(C)(C)S |
| Inchi: |
1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 |
| Inchi Key: |
ZQPCOAKGRYBBMR-SECBINFHSA-N |
| Cas No: |
83150-77-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.31 |
| Mass (g/mol) |
170.113 |
| Molar Refractivity |
55.56 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
38.80 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
229.4 |
| Vapor Pressure (mmHg@25.00 °C) |
0.1 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
3.441 |
| iLOGP |
2.70 |
| XLOGP3 |
4.36 |
| WLOGP |
3.44 |
| MLOGP |
3.37 |
| ESOL Log S |
-3.58 |
| ESOL Solubility (mg/ml) |
0.045 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.89 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.38 |
| Silicos-IT Solubility (mg/ml) |
0.71 |
| 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) |
-4.24 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.599 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.039 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
