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2-Isopropylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Isopropylpyridine
IUPAC Name: 2-propan-2-ylpyridine
Molecular Formula: C8H11N
SMILES: CC(C)C1=CC=CC=N1
Inchi: 1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3
Inchi Key: PFYPDUUXDADWKC-UHFFFAOYSA-N
Cas No: 644-98-4

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 69523
Zinc: ZINC8294975
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.18
Mass (g/mol) 121.089
Molar Refractivity 38.82
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -141
Boiling Point (°C@760.00mm Hg) 156.00 to 157.00
Vapor Pressure (mmHg@25.00 °C) 156.00to157.00
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.205
iLOGP 2.02
XLOGP3 1.22
WLOGP 2.21
MLOGP 1.48
ESOL Log S -1.79
ESOL Solubility (mg/ml) 1.98
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.09
Ali Solubility (mg/ml) 9.9
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.19
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) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.854
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.643
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