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CAS 78851-85-1 4-[[5-(AMINOSULFONYL)-1,3,4-THIADIAZOL-2-YL]AMINO]-4-OXO-BUTANOIC ACID molecular structure lightbox
CAS RN: 78851-85-1

4-[[5-(AMINOSULFONYL)-1,3,4-THIADIAZOL-2-YL]AMINO]-4-OXO-BUTANOIC ACID

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260513 100mg In stock Shanghai Inquiry
Batchno.20250603 1g In stock Shanghai Inquiry
Batchno.20251029 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250722 50mg In stock Shanghai Inquiry
Batchno.20260307 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS78851-85-1
  • Purity/Analytical Methods: >99.0%
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78851-85-1 / 4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid

Standard CAS: 78851-85-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78851-85-1
Multi CAS
Yes
Molecular Formula
C6H8N4O5S2
Molecular Weight
280.300000
Exact Mass
279.993612
InChI
InChI=1S/C6H8N4O5S2/c7-17(14,15)6-10-9-5(16-6)8-3(11)1-2-4(12)13/h1-2H2,(H,12,13)(H2,7,14,15)(H,8,9,11)
InChIKey
VEHPJMWKEUDKJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
56.78
TPSA
152.34

LogP / Solubility

WLOGP
-1.01
MLOGP
-0.88
XLogP3
-0.8
Consensus LogP
-0.9
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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