CAS RN: 1414851-55-0
N-(9-Deoxy-epi-cinchonin-9-yl)picolinaMide
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1414851-55-0
- Purity/Analytical Methods: >99.0%
1414851-55-0 / N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide
Basic Information
CAS
1414851-55-0
Multi CAS
No
Molecular Formula
C25H26N4O
Molecular Weight
398.500000
Exact Mass
398.210661
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)NC(=O)C5=CC=CC=N5
InChI
InChI=1S/C25H26N4O/c1-2-17-16-29-14-11-18(17)15-23(29)24(28-25(30)22-9-5-6-12-26-22)20-10-13-27-21-8-4-3-7-19(20)21/h2-10,12-13,17-18,23-24H,1,11,14-16H2,(H,28,30)
InChIKey
DKBSGEPCDLMFJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.96
TPSA
58.12
LogP / Solubility
WLOGP
4
MLOGP
3.54
XLogP3
3.6
Consensus LogP
3.71
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
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
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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