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CAS 257892-33-4 AWD-12-281 molecular structure lightbox
CAS RN: 257892-33-4

AWD-12-281

  • Product code: SSC-122316
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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 257892-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

257892-33-4 / N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide

Standard CAS: 257892-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
257892-33-4
Multi CAS
No
Molecular Formula
C22H14Cl2FN3O3
Molecular Weight
458.300000
Exact Mass
457.039625
SMILES
C1=CC(=CC=C1CN2C=C(C3=C2C=CC(=C3)O)C(=O)C(=O)NC4=C(C=NC=C4Cl)Cl)F
InChI
InChI=1S/C22H14Cl2FN3O3/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19/h1-9,11,29H,10H2,(H,26,27,31)
InChIKey
DPHDSIQHVGSITN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.32
TPSA
84.22

LogP / Solubility

WLOGP
5.06
MLOGP
4.48
XLogP3
4.2
Consensus LogP
4.58
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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