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CAS 737727-12-7 PNU-282987 (S enantiomer free base) molecular structure lightbox
CAS RN: 737727-12-7

PNU-282987 (S enantiomer free base)

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Batchno.20250824 1mg / 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS737727-12-7
  • Purity/Analytical Methods: >99.0%
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737727-12-7 / N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chlorobenzamide

Standard CAS: 737727-12-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
737727-12-7
Multi CAS
Yes
Molecular Formula
C14H17CLN2O
Molecular Weight
264.750000
Exact Mass
264.102941
InChI
InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m1/s1
InChIKey
WECKJONDRAUFDD-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.87
TPSA
32.34

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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