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CAS 172152-35-1 2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]thio]-6-(1H-pyrrol-1-yl)-1H-benzimidazole molecular structure lightbox
CAS RN: 172152-35-1

2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]thio]-6-(1H-pyrrol-1-yl)-1H-benzimidazole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS172152-35-1
  • Purity/Analytical Methods: >99.0%
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172152-35-1 / 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole

Standard CAS: 172152-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172152-35-1
Multi CAS
No
Molecular Formula
C19H18N4OS
Molecular Weight
350.400000
Exact Mass
350.120132
SMILES
CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC
InChI
InChI=1S/C19H18N4OS/c1-13-17(20-8-7-18(13)24-2)12-25-19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)
InChIKey
TZNQIYXOVOTIKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
20
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.51
TPSA
55.73

LogP / Solubility

WLOGP
4.36
MLOGP
3.85
XLogP3
3.5
Consensus LogP
3.9
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
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)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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