CAS RN: 72836-12-5
CHEMBRDG-BB 7163017
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS72836-12-5
- Purity/Analytical Methods: >99.0%
72836-12-5 / methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
Basic Information
CAS
72836-12-5
Multi CAS
No
Molecular Formula
C5H7N3O2S2
Molecular Weight
205.300000
Exact Mass
204.997969
InChI
InChI=1S/C5H7N3O2S2/c1-10-3(9)2-11-5-8-7-4(6)12-5/h2H2,1H3,(H2,6,7)
InChIKey
ASSFIPIQXCHMOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
47.06
TPSA
78.1
LogP / Solubility
WLOGP
0.39
MLOGP
0.34
XLogP3
0.8
Consensus LogP
0.51
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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