CAS RN: 4445-59-4
3,5-DIPHENYLDICARBONIC ACID
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4445-59-4
- Purity/Analytical Methods: >99.0%
4445-59-4 / 5-phenylbenzene-1,3-dicarboxylic acid
Basic Information
CAS
4445-59-4
Multi CAS
Yes
Molecular Formula
C14H10O4
Molecular Weight
242.230000
Exact Mass
242.057909
InChI
InChI=1S/C14H10O4/c15-13(16)11-6-10(7-12(8-11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)
InChIKey
JJUJLQXTYRRNJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.8
TPSA
74.6
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.6
Consensus LogP
2.59
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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