1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
| Common Name: |
1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene |
| IUPAC Name: |
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one |
| Molecular Formula: |
C5H8S2 |
| SMILES: |
CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC |
| Inchi: |
1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h11H,6-9H2,1-5H3 |
| Inchi Key: |
NCSINGBYRFXOMK-UHFFFAOYSA-N |
| Cas No: |
68697-67-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
132.25 |
| Mass (g/mol) |
240.155 |
| Molar Refractivity |
39.08 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
64.10 |
| Hetero Atoms |
2 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
332.00 to 334.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000137 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
4.224 |
| iLOGP |
1.86 |
| XLOGP3 |
1.58 |
| WLOGP |
1.94 |
| MLOGP |
1.69 |
| ESOL Log S |
-1.66 |
| ESOL Solubility (mg/ml) |
2.92 |
| ESOL Solubility (mol/l) |
0.022 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.54 |
| Ali Solubility (mg/ml) |
0.38 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.08 |
| Silicos-IT Solubility (mg/ml) |
10.9 |
| Silicos-IT Solubility (mol/l) |
0.08 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.98 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.147 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.62 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
