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Azinphos-methyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Azinphos-methyl
IUPAC Name: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
Molecular Formula: C10H12N3O3PS2
SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
Inchi: 1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
Inchi Key: CJJOSEISRRTUQB-UHFFFAOYSA-N
Cas No: 86-50-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 2268
Zinc: ZINC900708
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 317.32
Mass (g/mol) 317.006
Molar Refractivity 80.00
Net Charge
HBD
HBA 5
Rt Bonds 5
Rings 2
TPSA 133.44
Hetero Atoms 9
Heavy Atoms 19
Aromatic Heavy Atoms 10
Melting Point (°C) 73.00 
Boiling Point (°C@760.00mm Hg) 421.30 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.999
iLOGP 2.87
XLOGP3 2.75
WLOGP 2.50
MLOGP 0.80
ESOL Log S -3.60
ESOL Solubility (mg/ml) 0.08
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.21
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.01
Silicos-IT Solubility (mg/ml) 0.31
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.993
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 4.164
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0