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2-Acetyl-1-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-1-pyrroline
IUPAC Name: 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone
Molecular Formula: C7H11NS
SMILES: CC(=O)C1=NCCC1
Inchi: 1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
Inchi Key: DQBQWWSFRPLIAX-UHFFFAOYSA-N
Cas No: 85213-22-5

Functional Group

Ketones
N-Compounds

Drug Likeness

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

Cross References

PubChem: 522834
Zinc: ZINC13305956
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.23
Mass (g/mol) 111.068
Molar Refractivity 41.82
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 19.00 
Boiling Point (°C@760.00mm Hg) 182.00 to 183.00
Vapor Pressure (mmHg@25.00 °C) 0.793
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 0.81
iLOGP 2.29
XLOGP3 2.59
WLOGP 2.32
MLOGP 1.19
ESOL Log S -2.69
ESOL Solubility (mg/ml) 0.287
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.10
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.83
Silicos-IT Solubility (mg/ml) 0.21
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) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.443
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.783
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