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CAS 1895077-69-6 1,3-Benzenedicarboxylic acid, 5,5′-(1,5-naphthalenediyl)bis- molecular structure lightbox
CAS RN: 1895077-69-6

1,3-Benzenedicarboxylic acid, 5,5′-(1,5-naphthalenediyl)bis-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250214 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINB887484
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1895077-69-6 / 5-[5-(3,5-dicarboxyphenyl)naphthalen-1-yl]benzene-1,3-dicarboxylic acid

Standard CAS: 1895077-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1895077-69-6
Multi CAS
No
Molecular Formula
C26H16O8
Molecular Weight
456.400000
Exact Mass
456.084517
SMILES
C1=CC2=C(C=CC=C2C3=CC(=CC(=C3)C(=O)O)C(=O)O)C(=C1)C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C26H16O8/c27-23(28)15-7-13(8-16(11-15)24(29)30)19-3-1-5-21-20(4-2-6-22(19)21)14-9-17(25(31)32)12-18(10-14)26(33)34/h1-12H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
YPGWWACOIFPAKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
122.66
TPSA
149.2

LogP / Solubility

WLOGP
4.97
MLOGP
4.4
XLogP3
4.5
Consensus LogP
4.62
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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