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CAS 496807-64-8 EN460 molecular structure lightbox
CAS RN: 496807-64-8

EN460

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Batchno.20250322 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS496807-64-8
  • Purity/Analytical Methods: >99.0%
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496807-64-8 / 2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

Standard CAS: 496807-64-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
496807-64-8
Multi CAS
Yes
Molecular Formula
C22H12CLF3N2O4
Molecular Weight
460.800000
Exact Mass
460.043769
InChI
InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
InChIKey
RSLFQCNAOMQAIH-WJDWOHSUSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
111.51
TPSA
83.11

LogP / Solubility

WLOGP
5.65
MLOGP
5
XLogP3
5.4
Consensus LogP
5.35
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.52

Drug-likeness / Medicinal Chemistry

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

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