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Acetone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Acetone
IUPAC Name: propan-2-one
Molecular Formula: C3H6O
SMILES: CC(=O)C
Inchi: 1S/C3H6O/c1-3(2)4/h1-2H3
Inchi Key: CSCPPACGZOOCGX-UHFFFAOYSA-N
Cas No: 67-64-1

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 180
Zinc: ZINC895111
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 58.08
Mass (g/mol) 58.042
Molar Refractivity 16.73
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -95.00 to -94.00
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 232
Vapor Density (Air =1) 2
Fraction Csp3 0.67
LogP 0.595
iLOGP 1.14
XLOGP3 -0.05
WLOGP 0.60
MLOGP 0.15
ESOL Log S -0.17
ESOL Solubility (mg/ml) 39.4
ESOL Solubility (mol/l) 0.678
ESOL Class: esol_class Very soluble
Ali Log S 0.14
Ali Solubility (mg/ml) 80.6
Ali Solubility (mol/l) 1.39
Ali Class Highly soluble
Silicos-IT LogSw -0.42
Silicos-IT Solubility (mg/ml) 22
Silicos-IT Solubility (mol/l) 0.38
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.69
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.279
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.102
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