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CAS 368890-20-4 5-(Difluoromethoxy)-2[[(4-chloro-3-methoxy-2-pyridinyl)methyl]-thio]-1H-benzimidazole molecular structure lightbox
CAS RN: 368890-20-4

5-(Difluoromethoxy)-2[[(4-chloro-3-methoxy-2-pyridinyl)methyl]-thio]-1H-benzimidazole

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250311 25g In stock Inquiry
Batchno.20250103 5g In stock Inquiry
  • Product code: starshine_CAS368890-20-4
  • Purity/Analytical Methods: >99.0%
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368890-20-4 / 2-[(4-chloro-3-methoxy-2-pyridinyl)methylsulfanyl]-6-(difluoromethoxy)-1H-benzimidazole

Standard CAS: 368890-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
368890-20-4
Multi CAS
No
Molecular Formula
C15H12CLF2N3O2S
Molecular Weight
371.800000
Exact Mass
371.030682
InChI
InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)
InChIKey
SEHIARBDRGKABK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.09
TPSA
60.03

LogP / Solubility

WLOGP
4.51
MLOGP
3.99
XLogP3
4.3
Consensus LogP
4.27
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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