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3-Acetylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Acetylpyridine
IUPAC Name: 1-pyridin-3-ylethanone
Molecular Formula: C7H7NO
SMILES: CC(=O)C1=CN=CC=C1
Inchi: 1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
Inchi Key: WEGYGNROSJDEIW-UHFFFAOYSA-N
Cas No: 350-03-8

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 9589
Zinc: ZINC1587582
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.14
Mass (g/mol) 121.053
Molar Refractivity 34.43
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 29.96
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 13.00 to 14.00
Boiling Point (°C@760.00mm Hg) 228.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.111
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 1.284
iLOGP 1.28
XLOGP3 0.43
WLOGP 1.28
MLOGP 0.13
ESOL Log S -1.29
ESOL Solubility (mg/ml) 6.22
ESOL Solubility (mol/l) 0.051
ESOL Class: esol_class Very soluble
Ali Log S -0.63
Ali Solubility (mg/ml) 28.6
Ali Solubility (mol/l) 0.24
Ali Class Very soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.59
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.459
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.186
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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