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CAS 1239608-21-9 1,3-Benzenedicarboxylic acid, 5,5′-(1,3-butadiyne-1,4-diyl)bis- molecular structure lightbox
CAS RN: 1239608-21-9

1,3-Benzenedicarboxylic acid, 5,5′-(1,3-butadiyne-1,4-diyl)bis-

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  • Product code: starshine_CAS1239608-21-9
  • Purity/Analytical Methods: >99.0%
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1239608-21-9 / 5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1239608-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239608-21-9
Multi CAS
No
Molecular Formula
C20H10O8
Molecular Weight
378.300000
Exact Mass
378.037567
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C#CC#CC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C20H10O8/c21-17(22)13-5-11(6-14(9-13)18(23)24)3-1-2-4-12-7-15(19(25)26)10-16(8-12)20(27)28/h5-10H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
YTPCJSUUMXVMBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
94.48
TPSA
149.2

LogP / Solubility

WLOGP
1.88
MLOGP
1.68
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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