2-Cyclohexylcyclohexanone
Common Name: |
2-Cyclohexylcyclohexanone |
IUPAC Name: |
2-cyclohexylcyclohexan-1-one |
Molecular Formula: |
C12H20O |
SMILES: |
C1CCC(CC1)C2CCCCC2=O |
Inchi: |
1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2 |
Inchi Key: |
UOBQDYFTAJKQAL-UHFFFAOYSA-N |
Cas No: |
90-42-6 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
2 |
Name |
Value |
Molecular Weight (g/mol) |
180.29 |
Mass (g/mol) |
180.151 |
Molar Refractivity |
55.77 |
Net Charge |
|
HBD |
|
HBA |
1 |
Rt Bonds |
1 |
Rings |
2 |
TPSA |
17.07 |
Hetero Atoms |
1 |
Heavy Atoms |
13 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
-32 |
Boiling Point (°C@760.00mm Hg) |
264.00 to 265.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.01 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.92 |
LogP |
3.326 |
iLOGP |
2.65 |
XLOGP3 |
3.71 |
WLOGP |
3.33 |
MLOGP |
2.88 |
ESOL Log S |
-3.23 |
ESOL Solubility (mg/ml) |
0.106 |
ESOL Solubility (mol/l) |
0.001 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-3.76 |
Ali Solubility (mg/ml) |
0.03 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-2.64 |
Silicos-IT Solubility (mg/ml) |
0.41 |
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) |
-4.77 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.924 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
2.3 |
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 |
1 |
OCT2 inhibitor |
0 |