4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone
| Common Name: |
4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone |
| IUPAC Name: |
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one |
| Molecular Formula: |
C14H24O2 |
| SMILES: |
CC1=C(C(CC=C1)(C)C)CCC(=O)C |
| Inchi: |
1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3 |
| Inchi Key: |
SQFRYZPEWOZAKJ-UHFFFAOYSA-N |
| Cas No: |
20483-36-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.34 |
| Mass (g/mol) |
192.151 |
| Molar Refractivity |
68.15 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
98.00 @ 2.60 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.008 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
3.658 |
| iLOGP |
3.34 |
| XLOGP3 |
4.79 |
| WLOGP |
3.85 |
| MLOGP |
3.19 |
| ESOL Log S |
-3.92 |
| ESOL Solubility (mg/ml) |
0.027 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.07 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.17 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-4.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.005 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.267 |
| 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 |
