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Pyrrole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Pyrrole
IUPAC Name: 1H-pyrrole
Molecular Formula: C4H5N
SMILES: C1=CNC=C1
Inchi: 1S/C4H5N/c1-2-4-5-3-1/h1-5H
Inchi Key: KAESVJOAVNADME-UHFFFAOYSA-N
Cas No: 109-97-7

Functional Group

Pyrrole

Drug Likeness

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

Cross References

PubChem: 8027
Zinc: ZINC1691362
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 67.09
Mass (g/mol) 67.042
Molar Refractivity 20.79
Net Charge
HBD 1
HBA 0
Rt Bonds 0
Rings 1
TPSA 15.79
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 5
Melting Point (°C) -23
Boiling Point (°C@760.00mm Hg) 130.00 to 131.00
Vapor Pressure (mmHg@25.00 °C) 12.234
Vapor Density (Air =1) 2.31
Fraction Csp3 0.00
LogP 1.015
iLOGP 0.00
XLOGP3 0.71
WLOGP 1.01
MLOGP 0.05
ESOL Log S -1.44
ESOL Solubility (mg/ml) 2.42
ESOL Solubility (mol/l) 0.036
ESOL Class: esol_class Very soluble
Ali Log S -0.62
Ali Solubility (mg/ml) 16.1
Ali Solubility (mol/l) 0.24
Ali Class Very soluble
Silicos-IT LogSw -1.45
Silicos-IT Solubility (mg/ml) 2.36
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.13
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.726
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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