CAS RN: 959151-50-9
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- Product code: starshine_CAS959151-50-9
- Purity/Analytical Methods: >99.0%
959151-50-9 / N-phenyl-4-(quinolin-3-ylmethyl)piperidine-1-carboxamide
Basic Information
CAS
959151-50-9
Multi CAS
No
Molecular Formula
C22H23N3O
Molecular Weight
345.400000
Exact Mass
345.184112
InChI
InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26)
InChIKey
BIODYGOZWZNCAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
105.2
TPSA
45.23
LogP / Solubility
WLOGP
4.72
MLOGP
4.17
XLogP3
4.1
Consensus LogP
4.33
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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