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CAS 776242-89-8 5-bis[[(3-carboxyphenyl)amino]carbon molecular structure lightbox
CAS RN: 776242-89-8

5-bis[[(3-carboxyphenyl)amino]carbon

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260131 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS776242-89-8
  • Purity/Analytical Methods: >99.0%
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776242-89-8 / 3-[[3,5-bis[(3-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

Standard CAS: 776242-89-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
776242-89-8
Multi CAS
Yes
Molecular Formula
C30H21N3O9
Molecular Weight
567.500000
Exact Mass
567.127779
InChI
InChI=1S/C30H21N3O9/c34-25(31-22-7-1-4-16(13-22)28(37)38)19-10-20(26(35)32-23-8-2-5-17(14-23)29(39)40)12-21(11-19)27(36)33-24-9-3-6-18(15-24)30(41)42/h1-15H,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
PZMHMKJMDXXXKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
150.51
TPSA
199.2

LogP / Solubility

WLOGP
4.54
MLOGP
4.04
XLogP3
3
Consensus LogP
3.86
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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