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2-Propionylpyrrole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Propionylpyrrole
IUPAC Name: 1-(1H-pyrrol-2-yl)propan-1-one
Molecular Formula: C7H9NO
SMILES: CCC(=O)C1=CC=CN1
Inchi: 1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
Inchi Key: AEJPPSRYXGEVDT-UHFFFAOYSA-N
Cas No: 1073-26-3

Functional Group

Pyrrole

Drug Likeness

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

Cross References

PubChem: 61260
Zinc: ZINC1574407
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 123.15
Mass (g/mol) 123.068
Molar Refractivity 35.79
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 32.86
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 43.00 to 45.00
Boiling Point (°C@760.00mm Hg) 230.00 to 232.00  
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.607
iLOGP 1.33
XLOGP3 1.20
WLOGP 1.61
MLOGP 0.17
ESOL Log S -1.64
ESOL Solubility (mg/ml) 2.83
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 4.02
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.30
Silicos-IT Solubility (mg/ml) 0.61
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) -6.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.576
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.599
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