![CAS 1868072-45-0 1,1′-biphenyl]-3,3′,4,5′-tetracarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1868072-45-0.gif)
CAS RN: 1868072-45-0
1,1′-biphenyl]-3,3′,4,5′-tetracarboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1868072-45-0
- Purity/Analytical Methods: >99.0%
1868072-45-0 / 4-(3,5-dicarboxyphenyl)phthalic acid
Basic Information
CAS
1868072-45-0
Multi CAS
No
Molecular Formula
C16H10O8
Molecular Weight
330.240000
Exact Mass
330.037567
SMILES
C1=CC(=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O8/c17-13(18)9-3-8(4-10(5-9)14(19)20)7-1-2-11(15(21)22)12(6-7)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
SYDGMCJUQXWEGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
79.72
TPSA
149.2
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
1.7
Consensus LogP
1.92
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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