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1-Methylpyrrolidine

Odors

Receptor Interaction

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

General Information

Common Name: 1-Methylpyrrolidine
IUPAC Name: 1-methylpyrrolidine
Molecular Formula: C5H11N
SMILES: CN1CCCC1
Inchi: 1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
Inchi Key: AVFZOVWCLRSYKC-UHFFFAOYSA-N
Cas No: 120-94-5

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 8454
Zinc: ZINC1692466
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 85.15
Mass (g/mol) 85.089
Molar Refractivity 30.85
Net Charge 1
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 3.24
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 80.00 to 82.00
Vapor Pressure (mmHg@25.00 °C) 79.621002
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.712
iLOGP 1.85
XLOGP3 0.92
WLOGP 0.33
MLOGP 0.76
ESOL Log S -0.95
ESOL Solubility (mg/ml) 9.61
ESOL Solubility (mol/l) 0.113
ESOL Class: esol_class Very soluble
Ali Log S -0.57
Ali Solubility (mg/ml) 22.7
Ali Solubility (mol/l) 0.27
Ali Class Very soluble
Silicos-IT LogSw -0.60
Silicos-IT Solubility (mg/ml) 21.2
Silicos-IT Solubility (mol/l) 0.25
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.206
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.528
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