CAS RN: 957513-35-8
ASN03576800
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260130 | 1mg / 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS957513-35-8
- Purity/Analytical Methods: >99.0%
957513-35-8 / 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
Basic Information
CAS
957513-35-8
Multi CAS
No
Molecular Formula
C11H11NO6S
Molecular Weight
285.280000
Exact Mass
285.030708
InChI
InChI=1S/C11H11NO6S/c13-10(4-19(16)5-11(14)15)12-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H,12,13)(H,14,15)
InChIKey
ABHAISRFDMHVAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
66.71
TPSA
101.93
LogP / Solubility
WLOGP
0.19
MLOGP
0.17
XLogP3
0.5
Consensus LogP
0.29
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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