CAS RN: 1246834-21-8
Balsalazide-d3 DisodiuM Salt
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.20260416 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1246834-21-8
- Purity/Analytical Methods: >99.0%
1246834-21-8 / 3-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2,4,5-trideuterio-6-hydroxybenzoic acid
Basic Information
CAS
1246834-21-8
Multi CAS
No
Molecular Formula
C17H15N3O6
Molecular Weight
360.340000
Exact Mass
360.114915
SMILES
[2H]C1=C(C(=C(C(=C1N=NC2=CC=C(C=C2)C(=O)NCCC(=O)O)[2H])C(=O)O)O)[2H]
InChI
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/i5D,6D,9D
InChIKey
IPOKCKJONYRRHP-DINNLGBQSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
90.27
TPSA
148.65
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
2.2
Consensus LogP
2.44
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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