CAS RN: 31816-70-3
4-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YLSULFAMOYL)-BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS31816-70-3
- Purity/Analytical Methods: >99.0%
31816-70-3 / 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
Basic Information
CAS
31816-70-3
Multi CAS
No
Molecular Formula
C18H17N3O5S
Molecular Weight
387.400000
Exact Mass
387.088892
InChI
InChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-6-4-3-5-7-14)19-27(25,26)15-10-8-13(9-11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
InChIKey
CBGBGFKYQBHAAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.96
TPSA
110.4
LogP / Solubility
WLOGP
1.98
MLOGP
1.77
XLogP3
0.9
Consensus LogP
1.55
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
![CAS 31818-12-9 METHYL BICYCLO[2.2.2]OCTANE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/31818-12-9.gif)
