CAS RN: 410074-60-1
CCG 203769
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS410074-60-1
- Purity/Analytical Methods: >99.0%
410074-60-1 / 4-butyl-2-ethyl-1,2,4-thiadiazolidine-3,5-dione
Basic Information
CAS
410074-60-1
Multi CAS
No
Molecular Formula
C8H14N2O2S
Molecular Weight
202.280000
Exact Mass
202.077599
InChI
InChI=1S/C8H14N2O2S/c1-3-5-6-9-7(11)10(4-2)13-8(9)12/h3-6H2,1-2H3
InChIKey
WTFFYZGCISALRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
53.42
TPSA
44
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
1.6
Consensus LogP
1.09
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-3.32
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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