CAS RN: 4431-00-9
AURINTRICARBOXYLIC ACID
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS4431-00-9
- Purity/Analytical Methods: >99.0%
4431-00-9 / 5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
Basic Information
CAS
4431-00-9
Multi CAS
Yes
Molecular Formula
C22H14O9
Molecular Weight
422.300000
Exact Mass
422.063782
InChI
InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
InChIKey
GIXWDMTZECRIJT-UHFFFAOYSA-N
Physical Properties
Physical Description
Dark red powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
106.02
TPSA
169.43
LogP / Solubility
WLOGP
2.45
MLOGP
2.18
XLogP3
4.3
Consensus LogP
2.98
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.56
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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