Ethanone, 1-(3-cycloocten-1-yl)-
Common Name: |
Ethanone, 1-(3-cycloocten-1-yl)- |
IUPAC Name: |
1-[(3Z)-cyclooct-3-en-1-yl]ethanone |
Molecular Formula: |
C10H16O |
SMILES: |
CC(=O)C1CCCCC=CC1 |
Inchi: |
1S/C10H16O/c1-9(11)10-7-5-3-2-4-6-8-10/h3,5,10H,2,4,6-8H2,1H3/b5-3- |
Inchi Key: |
OTAKUJWURRXKOW-HYXAFXHYSA-N |
Cas No: |
32669-00-4 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
1 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
2 |
Name |
Value |
Molecular Weight (g/mol) |
152.23 |
Mass (g/mol) |
152.12 |
Molar Refractivity |
47.80 |
Net Charge |
|
HBD |
|
HBA |
1 |
Rt Bonds |
1 |
Rings |
1 |
TPSA |
17.07 |
Hetero Atoms |
1 |
Heavy Atoms |
11 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
226.52 |
Vapor Pressure (mmHg@25.00 °C) |
0.081 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.70 |
LogP |
2.712 |
iLOGP |
2.22 |
XLOGP3 |
2.51 |
WLOGP |
2.71 |
MLOGP |
2.20 |
ESOL Log S |
-2.30 |
ESOL Solubility (mg/ml) |
0.764 |
ESOL Solubility (mol/l) |
0.005 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-2.51 |
Ali Solubility (mg/ml) |
0.47 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-1.73 |
Silicos-IT Solubility (mg/ml) |
2.87 |
Silicos-IT Solubility (mol/l) |
0.02 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
High |
BBB Permeable |
1 |
PgP Substrate |
0 |
Log Kp (cm/s) |
-5.45 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.939 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.24 |
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 |