CAS RN: 28328-54-3
3-amino-5-(aminosulphonyl)-4-phenoxybenzoic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS28328-54-3
- Purity/Analytical Methods: >99.0%
28328-54-3 / 3-amino-4-phenoxy-5-sulfamoylbenzoic acid
Basic Information
CAS
28328-54-3
Multi CAS
Yes
Molecular Formula
C13H12N2O5S
Molecular Weight
308.310000
Exact Mass
308.046693
InChI
InChI=1S/C13H12N2O5S/c14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKey
GVQZPZSQRCXSJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
75.7
TPSA
132.71
LogP / Solubility
WLOGP
1.41
MLOGP
1.25
XLogP3
0.9
Consensus LogP
1.19
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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