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CAS 2005517-60-0 “1,1′:4′,1″”:4″”,1′””-quaterphenyl]-3,4″”‘,5-tricarboxylic acid” molecular structure lightbox
CAS RN: 2005517-60-0

“1,1′:4′,1″”:4″”,1′””-quaterphenyl]-3,4″”‘,5-tricarboxylic acid”

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250919 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2005517-60-0
  • Purity/Analytical Methods: >99.0%
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2005517-60-0 / 5-[4-[4-(4-carboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid

Standard CAS: 2005517-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2005517-60-0
Multi CAS
No
Molecular Formula
C27H18O6
Molecular Weight
438.400000
Exact Mass
438.110338
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H18O6/c28-25(29)21-11-9-19(10-12-21)17-3-1-16(2-4-17)18-5-7-20(8-6-18)22-13-23(26(30)31)15-24(14-22)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
MQRRKKMHEJISCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
123.63
TPSA
111.9

LogP / Solubility

WLOGP
5.78
MLOGP
5.12
XLogP3
5.4
Consensus LogP
5.43
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

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

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