CAS RN: 53943-88-7
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- Product code: starshine_CAS53943-88-7
- Purity/Analytical Methods: >99.0%
53943-88-7 / 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid
Basic Information
CAS
53943-88-7
Multi CAS
No
Molecular Formula
C10H17NO4S2
Molecular Weight
279.400000
Exact Mass
279.059900
InChI
InChI=1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)
InChIKey
IKOCLISPVJZJEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
69.38
TPSA
75.63
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
-1
Consensus LogP
0.16
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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