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Amitrole

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Amitrole
IUPAC Name: 1H-1,2,4-triazol-5-amine
Molecular Formula: C2H4N4
SMILES: C1=NNC(=N1)N
Inchi: 1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Inchi Key: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Cas No: 61-82-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1639
Zinc: ZINC16889962
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.08
Mass (g/mol) 84.044
Molar Refractivity 20.79
Net Charge
HBD 2
HBA 2
Rt Bonds 0
Rings 1
TPSA 67.59
Hetero Atoms 4
Heavy Atoms 6
Aromatic Heavy Atoms 5
Melting Point (°C) 159.00 
Boiling Point (°C@760.00mm Hg) 347.20 
Vapor Pressure (mmHg@25.00 °C) 4.4
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -0.613
iLOGP -0.18
XLOGP3 -0.36
WLOGP -0.61
MLOGP -1.28
ESOL Log S -0.75
ESOL Solubility (mg/ml) 14.9
ESOL Solubility (mol/l) 0.177
ESOL Class: esol_class Very soluble
Ali Log S -0.60
Ali Solubility (mg/ml) 21.3
Ali Solubility (mol/l) 0.25
Ali Class Very soluble
Silicos-IT LogSw -0.39
Silicos-IT Solubility (mg/ml) 34
Silicos-IT Solubility (mol/l) 0.41
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.07
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.157
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.521
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 1
Hepatotoxicity 1
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