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Cyclopentanone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Cyclopentanone
IUPAC Name: cyclopentanone
Molecular Formula: C5H8O
SMILES: C1CCC(=O)C1
Inchi: 1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
Inchi Key: BGTOWKSIORTVQH-UHFFFAOYSA-N
Cas No: 120-92-3

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8452
Zinc: ZINC895304
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.12
Mass (g/mol) 84.058
Molar Refractivity 24.23
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -51
Boiling Point (°C@760.00mm Hg) 130.00 to 131.00
Vapor Pressure (mmHg@25.00 °C) 11.4
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.129
iLOGP 1.38
XLOGP3 0.38
WLOGP 1.13
MLOGP 0.62
ESOL Log S -0.60
ESOL Solubility (mg/ml) 21.1
ESOL Solubility (mol/l) 0.251
ESOL Class: esol_class Very soluble
Ali Log S -0.30
Ali Solubility (mg/ml) 41.8
Ali Solubility (mol/l) 0.5
Ali Class Very soluble
Silicos-IT LogSw -1.05
Silicos-IT Solubility (mg/ml) 7.57
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.23
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.752
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