(2E)-1-[(1R,2S)-2,6,6-Trimethylcyclohex-3-en-1-yl]but-2-en-1-one
| Common Name: |
(2E)-1-[(1R,2S)-2,6,6-Trimethylcyclohex-3-en-1-yl]but-2-en-1-one |
| IUPAC Name: |
(E)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]but-2-en-1-one |
| Molecular Formula: |
C9H12O2S |
| SMILES: |
CC=CC(=O)C1C(C=CCC1(C)C)C |
| Inchi: |
1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+/t10-,12-/m0/s1 |
| Inchi Key: |
XEJGJTYRUWUFFD-HMZXWZJTSA-N |
| Cas No: |
71048-82-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
184.26 |
| Mass (g/mol) |
192.151 |
| Molar Refractivity |
50.02 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
55.51 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
263.00 to 264.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.01 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.44 |
| LogP |
3.37 |
| iLOGP |
2.08 |
| XLOGP3 |
2.05 |
| WLOGP |
2.66 |
| MLOGP |
1.09 |
| ESOL Log S |
-2.38 |
| ESOL Solubility (mg/ml) |
0.761 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.84 |
| Ali Solubility (mg/ml) |
0.26 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.88 |
| Silicos-IT Solubility (mg/ml) |
0.24 |
| 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) |
-5.97 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.205 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.433 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
