CAS RN: 558640-51-0
VER-49009
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250106 | 2mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS558640-51-0
- Purity/Analytical Methods: >99.0%
558640-51-0 / 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
Basic Information
CAS
558640-51-0
Multi CAS
Yes
Molecular Formula
C19H18CLN3O4
Molecular Weight
387.800000
Exact Mass
387.098584
InChI
InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKey
HUNAOTXNHVALTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
102.36
TPSA
107.47
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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