CAS RN: 314054-36-9
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- Product code: starshine_CAS314054-36-9
- Purity/Analytical Methods: >99.0%
314054-36-9 / N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
Basic Information
CAS
314054-36-9
Multi CAS
No
Molecular Formula
C16H19N3O3
Molecular Weight
301.340000
Exact Mass
301.142641
InChI
InChI=1S/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,12,19-20H,1-2,5-7H2,(H,17,21)(H,18,22)
InChIKey
ZIMKJLALTRLXJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
4
Molar refractivity
82.41
TPSA
94.22
LogP / Solubility
WLOGP
1.06
MLOGP
0.94
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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