CAS RN: 315664-57-4
1,3-Benzenedicarboxylic acid,5,5′-phosphinicobis-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS315664-57-4
- Purity/Analytical Methods: >99.0%
315664-57-4 / 5-[(3,5-dicarboxyphenyl)-hydroxyphosphoryl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
315664-57-4
Multi CAS
No
Molecular Formula
C16H11O10P
Molecular Weight
394.230000
Exact Mass
394.008984
InChI
InChI=1S/C16H11O10P/c17-13(18)7-1-8(14(19)20)4-11(3-7)27(25,26)12-5-9(15(21)22)2-10(6-12)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
NIOQUEOMFLZFJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
89.81
TPSA
186.5
LogP / Solubility
WLOGP
0.7
MLOGP
0.64
XLogP3
0.1
Consensus LogP
0.48
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63
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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