CAS RN: 827026-60-8
2-(AcetylaMino)-5-sulfo-1,3,4-thiadiazole
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS827026-60-8
- Purity/Analytical Methods: >99.0%
827026-60-8 / 5-acetamido-1,3,4-thiadiazole-2-sulfonic acid
Basic Information
CAS
827026-60-8
Multi CAS
Yes
Molecular Formula
C4H5N3O4S2
Molecular Weight
223.200000
Exact Mass
222.972148
InChI
InChI=1S/C4H5N3O4S2/c1-2(8)5-3-6-7-4(12-3)13(9,10)11/h1H3,(H,5,6,8)(H,9,10,11)
InChIKey
YLYWNBBQDHCLJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
44.03
TPSA
109.25
LogP / Solubility
WLOGP
-0.26
MLOGP
-0.22
XLogP3
-0.1
Consensus LogP
-0.19
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
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)
-4.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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