2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-
| Common Name: |
2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl- |
| IUPAC Name: |
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Molecular Formula: |
C10H16 |
| SMILES: |
CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C |
| Inchi: |
1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3 |
| Inchi Key: |
KPQMCAKZRXOZLB-UHFFFAOYSA-N |
| Cas No: |
24427-77-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
136.23 |
| Mass (g/mol) |
224.141 |
| Molar Refractivity |
47.12 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
0.00 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
98.00 to 104.00 |
| Boiling Point (°C@760.00mm Hg) |
362.00 to 363.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
1.6 |
| iLOGP |
2.72 |
| XLOGP3 |
4.57 |
| WLOGP |
3.31 |
| MLOGP |
3.27 |
| ESOL Log S |
-3.50 |
| ESOL Solubility (mg/ml) |
0.043 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.29 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.26 |
| Silicos-IT Solubility (mg/ml) |
0.75 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.075 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.025 |
| 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 |
