Ethanone, 1-(3-cycloocten-1-yl)-

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

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

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 56841839
Zinc: ZINC114243302
OdoRactor: View
TGSC: View

Physicochemical properties

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

Pharmacokinetic profile

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