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2-Acetylpyrrole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Acetylpyrrole
IUPAC Name: 1-(1H-pyrrol-2-yl)ethanone
Molecular Formula: C6H7NO
SMILES: CC(=O)C1=CC=CN1
Inchi: 1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
Inchi Key: IGJQUJNPMOYEJY-UHFFFAOYSA-N
Cas No: 1072-83-9

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: 14079
Zinc: ZINC153027
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 109.13
Mass (g/mol) 109.053
Molar Refractivity 30.99
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 32.86
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 90
Boiling Point (°C@760.00mm Hg) 220
Vapor Pressure (mmHg@25.00 °C) 0.11
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.217
iLOGP 1.06
XLOGP3 0.73
WLOGP 1.22
MLOGP -0.18
ESOL Log S -1.37
ESOL Solubility (mg/ml) 4.62
ESOL Solubility (mol/l) 0.042
ESOL Class: esol_class Very soluble
Ali Log S -1.00
Ali Solubility (mg/ml) 10.9
Ali Solubility (mol/l) 0.1
Ali Class Very soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 1.44
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.606
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.828
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