CAS RN: 1558021-37-6
TP0463518
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250407 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1558021-37-6
- Purity/Analytical Methods: >99.0%
1558021-37-6 / 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
Basic Information
CAS
1558021-37-6
Multi CAS
No
Molecular Formula
C20H18ClN3O6
Molecular Weight
431.800000
Exact Mass
431.088413
SMILES
C1CN(C(=O)C(=C1O)C(=O)NCC(=O)O)CC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27)
InChIKey
HMMHKGLPKAQOOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
106.1
TPSA
129.06
LogP / Solubility
WLOGP
2.27
MLOGP
2.03
XLogP3
2.8
Consensus LogP
2.37
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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
No
Log Kp (skin permeation)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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