CAS RN: 194542-56-8
SM-19712
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250401 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS194542-56-8
- Purity/Analytical Methods: >99.0%
194542-56-8 / sodium (4-chlorophenyl)sulfonyl-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)carbamoyl]azanide
Basic Information
CAS
194542-56-8
Multi CAS
No
Molecular Formula
C18H13ClN5NaO3S
Molecular Weight
437.800000
Exact Mass
437.032532
SMILES
CC1=NN(C(=C1C#N)NC(=O)[N-]S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3.[Na+]
InChI
InChI=1S/C18H14ClN5O3S.Na/c1-12-16(11-20)17(24(22-12)14-5-3-2-4-6-14)21-18(25)23-28(26,27)15-9-7-13(19)8-10-15;/h2-10H,1H3,(H2,21,22,23,25);/q;+1/p-1
InChIKey
FBSZSOXTWRKLKD-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.03
TPSA
118.95
LogP / Solubility
WLOGP
1
MLOGP
0.91
XLogP3
1
Consensus LogP
0.97
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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