CAS RN: 76857-14-2
2,3-Dihydro-5-mercapto-3-oxo-4-isothiazolecarboxylic Acid Trisodium Salt
Product Availability
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4 package records0 with current stock1 grade group
- Product code: LIND857064
76857-14-2 / trisodium;3-oxido-5-sulfido-1,2-thiazole-4-carboxylate
Basic Information
CAS
76857-14-2
Multi CAS
Yes
Molecular Formula
C4NNA3O3S2
Molecular Weight
243.200000
Exact Mass
242.901268
InChI
InChI=1S/C4H3NO3S2.3Na/c6-2-1(3(7)8)4(9)10-5-2;;;/h9H,(H,5,6)(H,7,8);;;/q;3*+1/p-3
InChIKey
OUZADVMVJWLIDI-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
31.52
TPSA
76.08
LogP / Solubility
WLOGP
-10.5
MLOGP
-9.24
XLogP3
-10.5
Consensus LogP
-10.08
Log S (ESOL)
5.05
Class (ESOL)
Highly soluble
Log S (Ali)
6.03
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.36
Class (SILICOS-IT)
Highly 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)
-11.66
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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