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1-Methylpyrrole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Methylpyrrole
IUPAC Name: 1-methylpyrrole
Molecular Formula: C5H7N
SMILES: CN1C=CC=C1
Inchi: 1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
Inchi Key: OXHNLMTVIGZXSG-UHFFFAOYSA-N
Cas No: 96-54-8

Functional Group

Pyrrole

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7304
Zinc: ZINC1692446
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 81.12
Mass (g/mol) 81.058
Molar Refractivity 25.69
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 4.93
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 5
Melting Point (°C) -57
Boiling Point (°C@760.00mm Hg) 112.00 to 113.00
Vapor Pressure (mmHg@25.00 °C) 25.591
Vapor Density (Air =1) 2.8
Fraction Csp3 0.20
LogP 1.025
iLOGP 1.58
XLOGP3 1.21
WLOGP 1.03
MLOGP 0.46
ESOL Log S -1.72
ESOL Solubility (mg/ml) 1.54
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -0.91
Ali Solubility (mg/ml) 9.97
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -1.05
Silicos-IT Solubility (mg/ml) 7.2
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.291
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.516
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