CAS RN: 2380275-60-3
5,5′-(1,4-phenylenebis(ethyne-2,1-diyl))diisophthalaldehyde
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2380275-60-3
- Purity/Analytical Methods: >99.0%
2380275-60-3 / 5-[2-[4-[2-(3,5-diformylphenyl)ethynyl]phenyl]ethynyl]benzene-1,3-dicarbaldehyde
Basic Information
CAS
2380275-60-3
Multi CAS
No
Molecular Formula
C26H14O4
Molecular Weight
390.400000
Exact Mass
390.089209
SMILES
C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C=O)C=O)C#CC3=CC(=CC(=C3)C=O)C=O
InChI
InChI=1S/C26H14O4/c27-15-23-9-21(10-24(13-23)16-28)7-5-19-1-2-20(4-3-19)6-8-22-11-25(17-29)14-26(12-22)18-30/h1-4,9-18H
InChIKey
DIXBYXCBJOXKBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
112.84
TPSA
68.28
LogP / Solubility
WLOGP
3.74
MLOGP
3.31
XLogP3
3.8
Consensus LogP
3.62
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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