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CAS 1330041-38-7 5,5′,5”,5”’-((benzene-1,2,4,5-tetrayltetrakis(methylene))tetrakis(oxy))tetraisophthalic acid molecular structure lightbox
CAS RN: 1330041-38-7

5,5′,5”,5”’-((benzene-1,2,4,5-tetrayltetrakis(methylene))tetrakis(oxy))tetraisophthalic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260419 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1330041-38-7
  • Purity/Analytical Methods: >99.0%
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1330041-38-7 / 5-[[2,4,5-tris[(3,5-dicarboxyphenoxy)methyl]phenyl]methoxy]benzene-1,3-dicarboxylic acid

Standard CAS: 1330041-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330041-38-7
Multi CAS
No
Molecular Formula
C42H30O20
Molecular Weight
854.700000
Exact Mass
854.133043
SMILES
C1=C(C=C(C=C1C(=O)O)OCC2=CC(=C(C=C2COC3=CC(=CC(=C3)C(=O)O)C(=O)O)COC4=CC(=CC(=C4)C(=O)O)C(=O)O)COC5=CC(=CC(=C5)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C42H30O20/c43-35(44)19-1-20(36(45)46)8-31(7-19)59-15-27-5-29(17-61-33-11-23(39(51)52)3-24(12-33)40(53)54)30(18-62-34-13-25(41(55)56)4-26(14-34)42(57)58)6-28(27)16-60-32-9-21(37(47)48)2-22(10-32)38(49)50/h1-14H,15-18H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
GRYHAGOZZMMYAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
30
Fraction Csp3
0.1
Rotatable bonds
20
H-bond acceptors
12
H-bond donors
8
Molar refractivity
205.21
TPSA
335.32

LogP / Solubility

WLOGP
5.59
MLOGP
5
XLogP3
4
Consensus LogP
4.86
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-10.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.25
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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