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CAS 1660960-36-0 [1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′-(4-carboxy-3-methylphenyl)-3,3”-dimethyl- molecular structure lightbox
CAS RN: 1660960-36-0

[1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′-(4-carboxy-3-methylphenyl)-3,3”-dimethyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251009 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1660960-36-0
  • Purity/Analytical Methods: >99.0%
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1660960-36-0 / 4-[3,5-bis(4-carboxy-3-methylphenyl)phenyl]-2-methylbenzoic acid

Standard CAS: 1660960-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1660960-36-0
Multi CAS
No
Molecular Formula
C30H24O6
Molecular Weight
480.500000
Exact Mass
480.157288
SMILES
CC1=C(C=CC(=C1)C2=CC(=CC(=C2)C3=CC(=C(C=C3)C(=O)O)C)C4=CC(=C(C=C4)C(=O)O)C)C(=O)O
InChI
InChI=1S/C30H24O6/c1-16-10-19(4-7-25(16)28(31)32)22-13-23(20-5-8-26(29(33)34)17(2)11-20)15-24(14-22)21-6-9-27(30(35)36)18(3)12-21/h4-15H,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKey
VYRMVYIXAWHXDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
137.84
TPSA
111.9

LogP / Solubility

WLOGP
6.71
MLOGP
5.94
XLogP3
6.5
Consensus LogP
6.38
Log S (ESOL)
-7.14
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.07
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)
-0.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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