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2-Acetyl-2-pyrroline

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Acetyl-2-pyrroline
IUPAC Name: 1-(2,3-dihydro-1H-pyrrol-5-yl)ethanone
Molecular Formula: C6H9NO
SMILES: CC(=O)C1=CCCN1
Inchi: 1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h3,7H,2,4H2,1H3
Inchi Key: ZEKCQHIPQALHSP-UHFFFAOYSA-N
Cas No: 1314926-27-6

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 6429016
Zinc: ZINC104621435
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 111.14
Mass (g/mol) 111.068
Molar Refractivity 35.28
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 29.10
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 252.00 to 253.00
Vapor Pressure (mmHg@25.00 °C) 0.019
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.453
iLOGP 1.37
XLOGP3 0.71
WLOGP 0.07
MLOGP -0.04
ESOL Log S -0.91
ESOL Solubility (mg/ml) 13.7
ESOL Solubility (mol/l) 0.123
ESOL Class: esol_class Very soluble
Ali Log S -0.90
Ali Solubility (mg/ml) 14
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -1.07
Silicos-IT Solubility (mg/ml) 9.55
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.226
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.409
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