![CAS 2401892-71-3 1H-Benzimidazole-6-carboxylic acid, 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2401892-71-3.gif)
CAS RN: 2401892-71-3
1H-Benzimidazole-6-carboxylic acid, 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250325 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2401892-71-3
- Purity/Analytical Methods: >99.0%
2401892-71-3 / 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
Basic Information
CAS
2401892-71-3
Multi CAS
No
Molecular Formula
C32H31ClFN3O5
Molecular Weight
592.100000
Exact Mass
591.193627
SMILES
C[C@@]1(OC2=CC=CC(=C2O1)C3CCN(CC3)CC4=NC5=C(N4C[C@@H]6CCO6)C=C(C=C5)C(=O)O)C7=C(C=C(C=C7)Cl)F
InChI
InChI=1S/C32H31ClFN3O5/c1-32(24-7-6-21(33)16-25(24)34)41-28-4-2-3-23(30(28)42-32)19-9-12-36(13-10-19)18-29-35-26-8-5-20(31(38)39)15-27(26)37(29)17-22-11-14-40-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,38,39)/t22-,32-/m0/s1
InChIKey
PVJIBTUECCAKKZ-ICACTRECSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
154.76
TPSA
86.05
LogP / Solubility
WLOGP
6.34
MLOGP
5.63
XLogP3
3
Consensus LogP
4.99
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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