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CAS 951650-22-9 NS 11394 molecular structure lightbox
CAS RN: 951650-22-9

NS 11394

  • Product code: SSC-210423
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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 951650-22-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

951650-22-9 / 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile

Standard CAS: 951650-22-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
951650-22-9
Multi CAS
No
Molecular Formula
C23H19N3O
Molecular Weight
353.400000
Exact Mass
353.152812
InChI
InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3
InChIKey
HLKYSQGBIIIQJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.47
TPSA
61.84

LogP / Solubility

WLOGP
4.79
MLOGP
4.24
XLogP3
4.1
Consensus LogP
4.38
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
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)
-1.47

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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