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CAS 384859-58-9 BCH001 molecular structure lightbox
CAS RN: 384859-58-9

BCH001

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250930 100mg In stock Shanghai Inquiry
Batchno.20250221 1g In stock Shanghai Inquiry
Batchno.20251214 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250331 25mg In stock Shanghai Inquiry
Batchno.20251126 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS384859-58-9
  • Purity/Analytical Methods: >99.0%
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384859-58-9 / 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid

Standard CAS: 384859-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
384859-58-9
Multi CAS
No
Molecular Formula
C20F3H15N2O5
Molecular Weight
420.300000
Exact Mass
420.093306
InChI
InChI=1S/C20H15F3N2O5/c1-2-29-19(28)14-10-24-15-8-7-11(30-20(21,22)23)9-13(15)17(14)25-16-6-4-3-5-12(16)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)
InChIKey
FWJMVZAVAUGMDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.07
TPSA
97.75

LogP / Solubility

WLOGP
4.75
MLOGP
4.21
XLogP3
5.2
Consensus LogP
4.72
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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