CAS RN: 544467-07-4
HIV-1 integrase inhibitor
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.20260306 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS544467-07-4
- Purity/Analytical Methods: >99.0%
544467-07-4 / 4-[3-(azidomethyl)phenyl]-2,4-dioxobutanoic acid
Basic Information
CAS
544467-07-4
Multi CAS
Yes
Molecular Formula
C11H9N3O4
Molecular Weight
247.210000
Exact Mass
247.059306
InChI
InChI=1S/C11H9N3O4/c12-14-13-6-7-2-1-3-8(4-7)9(15)5-10(16)11(17)18/h1-4H,5-6H2,(H,17,18)
InChIKey
MXECCJRSXQRLTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.88
TPSA
120.2
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
2.1
Consensus LogP
1.78
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.42
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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