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1-Pyrroline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Pyrroline
IUPAC Name: 3,4-dihydro-2H-pyrrole
Molecular Formula: C4H7N
SMILES: C1CC=NC1
Inchi: 1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
Inchi Key: ZVJHJDDKYZXRJI-UHFFFAOYSA-N
Cas No: 5724-81-2

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 79803
Zinc: ZINC30729497
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 69.11
Mass (g/mol) 69.058
Molar Refractivity 26.24
Net Charge 1
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.36
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 87.00 to 89.00
Vapor Pressure (mmHg@25.00 °C) 24.35
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.851
iLOGP 1.43
XLOGP3 -0.30
WLOGP 0.47
MLOGP 0.21
ESOL Log S -0.08
ESOL Solubility (mg/ml) 57.6
ESOL Solubility (mol/l) 0.833
ESOL Class: esol_class Very soluble
Ali Log S 0.50
Ali Solubility (mg/ml) 219
Ali Solubility (mol/l) 3.17
Ali Class Highly soluble
Silicos-IT LogSw -0.66
Silicos-IT Solubility (mg/ml) 15.3
Silicos-IT Solubility (mol/l) 0.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.404
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.565
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