![CAS 1816937-61-7 2,2′-((4,4”-diformyl-3,3”-dihydroxy-[1,1′:4′,1”-terphenyl]-2′,5′-diyl)bis(oxy))diacetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1816937-61-7.gif)
CAS RN: 1816937-61-7
2,2′-((4,4”-diformyl-3,3”-dihydroxy-[1,1′:4′,1”-terphenyl]-2′,5′-diyl)bis(oxy))diacetic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1816937-61-7
- Purity/Analytical Methods: >99.0%
1816937-61-7 / 2-[4-(carboxymethoxy)-2,5-bis(4-formyl-3-hydroxyphenyl)phenoxy]acetic acid
Basic Information
CAS
1816937-61-7
Multi CAS
No
Molecular Formula
C24H18O10
Molecular Weight
466.400000
Exact Mass
466.089997
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2OCC(=O)O)C3=CC(=C(C=C3)C=O)O)OCC(=O)O)O)C=O
InChI
InChI=1S/C24H18O10/c25-9-15-3-1-13(5-19(15)27)17-7-22(34-12-24(31)32)18(8-21(17)33-11-23(29)30)14-2-4-16(10-26)20(28)6-14/h1-10,27-28H,11-12H2,(H,29,30)(H,31,32)
InChIKey
KMGDAYJTMVXROV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
117.68
TPSA
167.66
LogP / Solubility
WLOGP
2.98
MLOGP
2.66
XLogP3
3.6
Consensus LogP
3.08
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1816997-25-7 [1,1′:3′,1”:4”,1”’:3”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid, 5′,5”’-bis(4-carboxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1816997-25-7.gif)
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