CAS RN: 1190007-20-5

Thiabendazole-d4 (benzimidazole-4,5,6,7-d4)

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  • Product code: starshine_CAS1190007-20-5
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1190007-20-5 / 4-(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)-1,3-thiazole

thiabendazole | Tiabendazole | Mintezol

Standard CAS: 1190007-20-5 Multi CAS: Yes

Basic Information

CAS
1190007-20-5
Multi CAS
Yes
Molecular Formula
C10H7N3S
Molecular Weight
205.270000
Exact Mass
205.061175
SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)C3=CSC=N3)[2H])[2H]
InChI
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)/i1D,2D,3D,4D
InChIKey
WJCNZQLZVWNLKY-RHQRLBAQSA-N
Synonyms
thiabendazole Tiabendazole Mintezol 2-(4-Thiazolyl)benzimidazole Omnizole

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.2
TPSA
41.57

LogP / Solubility

WLOGP
2.69
MLOGP
2.36
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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