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4-Aminopyridine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 4-Aminopyridine
IUPAC Name: pyridin-4-amine
Molecular Formula: C5H6N2
SMILES: C1=CN=CC=C1N
Inchi: 1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
Inchi Key: NUKYPUAOHBNCPY-UHFFFAOYSA-N
Cas No: 504-24-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 1727
Zinc: ZINC599985
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.11
Mass (g/mol) 94.053
Molar Refractivity 28.64
Net Charge 1
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 38.91
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C) 157-161
Boiling Point (°C@760.00mm Hg) 273
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.664
iLOGP 0.83
XLOGP3 0.32
WLOGP 0.67
MLOGP -0.25
ESOL Log S -1.26
ESOL Solubility (mg/ml) 5.18
ESOL Solubility (mol/l) 0.055
ESOL Class: esol_class Very soluble
Ali Log S -0.70
Ali Solubility (mg/ml) 18.8
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -1.58
Silicos-IT Solubility (mg/ml) 2.5
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.118
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.682
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