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2-Methylpyridine

Odors

Receptor Interaction

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

General Information

Common Name: 2-Methylpyridine
IUPAC Name: 2-methylpyridine
Molecular Formula: C6H7N
SMILES: CC1=CC=CC=N1
Inchi: 1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
Inchi Key: BSKHPKMHTQYZBB-UHFFFAOYSA-N
Cas No: 109-06-8

Functional Group

Pyridine

Drug Likeness

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

Cross References

PubChem: 7975
Zinc: ZINC38192546
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 93.13
Mass (g/mol) 93.058
Molar Refractivity 29.20
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C) -70
Boiling Point (°C@760.00mm Hg) 128.00 to 130.00
Vapor Pressure (mmHg@25.00 °C) 13.468
Vapor Density (Air =1) 3.2
Fraction Csp3 0.17
LogP 1.39
iLOGP 1.52
XLOGP3 1.11
WLOGP 1.39
MLOGP 0.79
ESOL Log S -1.75
ESOL Solubility (mg/ml) 1.65
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -0.97
Ali Solubility (mg/ml) 9.89
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw -2.32
Silicos-IT Solubility (mg/ml) 0.45
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) -6.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.304
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.784
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