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Thiabendazole

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thiabendazole
IUPAC Name: 4-(1H-benzimidazol-2-yl)-1,3-thiazole
Molecular Formula: C10H7N3S
SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
Inchi: 1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
Inchi Key: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Cas No: 148-79-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 5430
Zinc: ZINC73711 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 201.25
Mass (g/mol) 201.036
Molar Refractivity 57.20
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 3
TPSA 69.81
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 14
Melting Point (°C) 300
Boiling Point (°C@760.00mm Hg) 446
Vapor Pressure (mmHg@25.00 °C) 4
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.686
iLOGP 1.86
XLOGP3 2.22
WLOGP 2.69
MLOGP 1.12
ESOL Log S -3.16
ESOL Solubility (mg/ml) 0.139
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.32
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.33
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -5.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.813
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 1.763
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
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