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CAS 1570096-83-1 4′,4-oxybis(([1,1′-biphenyl]-3,5-dicarboxylic acid)) molecular structure lightbox
CAS RN: 1570096-83-1

4′,4-oxybis(([1,1′-biphenyl]-3,5-dicarboxylic acid))

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINO914048
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1570096-83-1 / 2-(2,6-dicarboxy-4-phenylphenoxy)-5-phenylbenzene-1,3-dicarboxylic acid

Standard CAS: 1570096-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1570096-83-1
Multi CAS
No
Molecular Formula
C28H18O9
Molecular Weight
498.400000
Exact Mass
498.095082
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=C2)C(=O)O)OC3=C(C=C(C=C3C(=O)O)C4=CC=CC=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C28H18O9/c29-25(30)19-11-17(15-7-3-1-4-8-15)12-20(26(31)32)23(19)37-24-21(27(33)34)13-18(14-22(24)28(35)36)16-9-5-2-6-10-16/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKey
CFHHEMGRPIPJLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
131.67
TPSA
158.43

LogP / Solubility

WLOGP
5.61
MLOGP
4.97
XLogP3
4.8
Consensus LogP
5.13
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.51
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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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