CAS RN: 85-73-4
Phthalylsulfathiazole
Product Availability
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5 package records4 with current stock1 grade group
- Product code: ICTT0703
- Purity/Analytical Methods: >95.0%(T)
85-73-4 / 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
Basic Information
CAS
85-73-4
Multi CAS
Yes
Molecular Formula
C17H13N3O5S2
Molecular Weight
403.400000
Exact Mass
403.029663
InChI
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
InChIKey
PBMSWVPMRUJMPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
100.72
TPSA
125.46
LogP / Solubility
WLOGP
2.89
MLOGP
2.57
XLogP3
1.1
Consensus LogP
2.19
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
