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CAS 63875-18-3 Methyl 4-aMino-1,2,5-thiadiazole-3-carboxylate molecular structure lightbox
CAS RN: 63875-18-3

Methyl 4-aMino-1,2,5-thiadiazole-3-carboxylate

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  • Product code: starshine_CAS63875-18-3
  • Purity/Analytical Methods: >99.0%
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63875-18-3 / methyl 4-amino-1,2,5-thiadiazole-3-carboxylate

Standard CAS: 63875-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63875-18-3
Multi CAS
No
Molecular Formula
C4H5N3O2S
Molecular Weight
159.170000
Exact Mass
159.010248
InChI
InChI=1S/C4H5N3O2S/c1-9-4(8)2-3(5)7-10-6-2/h1H3,(H2,5,7)
InChIKey
DOLNBTMCAGQKDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
35.66
TPSA
78.1

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.09
XLogP3
0.8
Consensus LogP
0.21
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76

Drug-likeness / Medicinal Chemistry

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

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