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2-Methylpiperidine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methylpiperidine
IUPAC Name: 2-methylpiperidine
Molecular Formula: C6H13N
SMILES: CC1CCCCN1
Inchi: 1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
Inchi Key: NNWUEBIEOFQMSS-UHFFFAOYSA-N
Cas No: 109-05-7

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 7974
Zinc: ZINC2041084
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 99.17
Mass (g/mol) 99.105
Molar Refractivity 35.56
Net Charge 1
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.03
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 117.00 to 119.00
Vapor Pressure (mmHg@25.00 °C) 16.395
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.148
iLOGP 1.98
XLOGP3 1.07
WLOGP 0.77
MLOGP 1.14
ESOL Log S -1.13
ESOL Solubility (mg/ml) 7.37
ESOL Solubility (mol/l) 0.074
ESOL Class: esol_class Very soluble
Ali Log S -0.91
Ali Solubility (mg/ml) 12.1
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -1.40
Silicos-IT Solubility (mg/ml) 3.98
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.15
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.442
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.762
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