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CAS 743461-63-4 9951-A3 molecular structure lightbox
CAS RN: 743461-63-4

9951-A3

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260608 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS743461-63-4
  • Purity/Analytical Methods: >99.0%
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743461-63-4 / [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

Standard CAS: 743461-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
743461-63-4
Multi CAS
No
Molecular Formula
C29H30CLN3O5
Molecular Weight
536.000000
Exact Mass
535.187399
InChI
InChI=1S/C29H30ClN3O5/c1-37-27-18-26(24(30)17-21(27)19-34)31-28(35)13-16-33-14-11-22(12-15-33)38-29(36)32-25-10-6-5-9-23(25)20-7-3-2-4-8-20/h2-10,17-19,22H,11-16H2,1H3,(H,31,35)(H,32,36)
InChIKey
NBKQXGOPKBRHSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
148.08
TPSA
96.97

LogP / Solubility

WLOGP
5.87
MLOGP
5.21
XLogP3
4.6
Consensus LogP
5.23
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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