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2-Isobutylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Isobutylpyridine
IUPAC Name: 2-(2-methylpropyl)pyridine
Molecular Formula: C9H13N
SMILES: CC(C)CC1=CC=CC=N1
Inchi: 1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3
Inchi Key: BBVSPSDWPYWMOR-UHFFFAOYSA-N
Cas No: 6304-24-1

Functional Group

Pyridine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 61385
Zinc: ZINC1675421
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 135.21
Mass (g/mol) 135.105
Molar Refractivity 43.62
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 181.00 
Vapor Pressure (mmHg@25.00 °C) 1.109
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP 2.28
iLOGP 2.19
XLOGP3 2.48
WLOGP 2.28
MLOGP 1.80
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.379
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.40
Ali Solubility (mg/ml) 0.54
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.22
Silicos-IT Solubility (mg/ml) 0.08
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) -5.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.649
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.538
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