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CAS 1774401-34-1 5,5′-(ethane-1,2-diyl)diisophthalic acid molecular structure lightbox
CAS RN: 1774401-34-1

5,5′-(ethane-1,2-diyl)diisophthalic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260307 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINE887519
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1774401-34-1 / 5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1774401-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1774401-34-1
Multi CAS
No
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)CCC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C18H14O8/c19-15(20)11-3-9(4-12(7-11)16(21)22)1-2-10-5-13(17(23)24)8-14(6-10)18(25)26/h3-8H,1-2H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
OPVGPUMQLUVBQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
88.13
TPSA
149.2

LogP / Solubility

WLOGP
2.26
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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