![CAS 172152-37-3 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfonyl]-6-(1H-pyrrol-1-yl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172152-37-3.gif)
CAS RN: 172152-37-3
1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfonyl]-6-(1H-pyrrol-1-yl)-
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| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260320 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS172152-37-3
- Purity/Analytical Methods: >99.0%
172152-37-3 / 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
Basic Information
CAS
172152-37-3
Multi CAS
No
Molecular Formula
C19H18N4O3S
Molecular Weight
382.400000
Exact Mass
382.109962
SMILES
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC
InChI
InChI=1S/C19H18N4O3S/c1-13-17(20-8-7-18(13)26-2)12-27(24,25)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
VKIMQHKFWOTNOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
20
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
101.84
TPSA
89.87
LogP / Solubility
WLOGP
3.04
MLOGP
2.7
XLogP3
2.3
Consensus LogP
2.68
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89
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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