CAS RN: 91531-30-5
A 10
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8 package records6 with current stock3 grade groups
- Product code: starshine_CAS91531-30-5
- Purity/Analytical Methods: >99.0%
91531-30-5 / N-[(3S)-2,6-dioxopiperidin-3-yl]-2-phenylacetamide
Basic Information
CAS
91531-30-5
Multi CAS
Yes
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
InChI
InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1
InChIKey
OQGRFQCUGLKSAV-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.46
TPSA
75.27
LogP / Solubility
WLOGP
0.15
MLOGP
0.14
XLogP3
0.4
Consensus LogP
0.23
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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