OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Propionyl-1-pyrroline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Propionyl-1-pyrroline
IUPAC Name: 1-(3,4-dihydro-2H-pyrrol-5-yl)propan-1-one
Molecular Formula: C7H11NO
SMILES: CCC(=O)C1=NCCC1
Inchi: 1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
Inchi Key: OVNCGQSYSSYBPO-UHFFFAOYSA-N
Cas No: 133447-37-7

Functional Group

Cyclic
N-Compounds

Drug Likeness

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

Cross References

PubChem: 529251
Zinc: ZINC13480221
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 125.17
Mass (g/mol) 125.084
Molar Refractivity 40.86
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 29.43
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 89.00 to 90.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.292
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 1.2
iLOGP 1.36
XLOGP3 0.04
WLOGP 0.82
MLOGP 0.31
ESOL Log S -0.51
ESOL Solubility (mg/ml) 38.7
ESOL Solubility (mol/l) 0.31
ESOL Class: esol_class Very soluble
Ali Log S -0.21
Ali Solubility (mg/ml) 77
Ali Solubility (mol/l) 0.62
Ali Class Very soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.39
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.452
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.231
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 1