CAS RN: 501104-16-1

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  • Product code: starshine_CAS501104-16-1
  • Purity/Analytical Methods: >99.0%
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501104-16-1 / (4-piperidin-1-yl-1,2,5-thiadiazol-3-yl) morpholine-4-carboxylate

Standard CAS: 501104-16-1 Multi CAS: No

Basic Information

CAS
501104-16-1
Multi CAS
No
Molecular Formula
C12H18N4O3S
Molecular Weight
298.360000
Exact Mass
298.109962
InChI
InChI=1S/C12H18N4O3S/c17-12(16-6-8-18-9-7-16)19-11-10(13-20-14-11)15-4-2-1-3-5-15/h1-9H2
InChIKey
XAWUWPUYJUOUOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
74.39
TPSA
67.79

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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