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CAS 202189-83-1 Benzeneacetic acid, 4-[2-[4-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-α,α-dimethyl- molecular structure lightbox
CAS RN: 202189-83-1

Benzeneacetic acid, 4-[2-[4-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-α,α-dimethyl-

  • Product code: SSC-095264
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 202189-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

202189-83-1 / 2-[4-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid

Standard CAS: 202189-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202189-83-1
Multi CAS
No
Molecular Formula
C26H33N3O3
Molecular Weight
435.600000
Exact Mass
435.252192
SMILES
CC(C)(C1=CC=C(C=C1)CCN2CCC(CC2)C3=NC4=CC=CC=C4N3CCO)C(=O)O
InChI
InChI=1S/C26H33N3O3/c1-26(2,25(31)32)21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)24-27-22-5-3-4-6-23(22)29(24)17-18-30/h3-10,20,30H,11-18H2,1-2H3,(H,31,32)
InChIKey
RMALIQMLRXZLAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
126.04
TPSA
78.59

LogP / Solubility

WLOGP
3.81
MLOGP
3.38
XLogP3
1.4
Consensus LogP
2.86
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

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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