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CAS 669770-29-0 AQW-051 molecular structure lightbox
CAS RN: 669770-29-0

AQW-051

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  • Product code: starshine_CAS669770-29-0
  • Purity/Analytical Methods: >99.0%
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669770-29-0 / (3R)-3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane

Standard CAS: 669770-29-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
669770-29-0
Multi CAS
Yes
Molecular Formula
C19H22N2O
Molecular Weight
294.400000
Exact Mass
294.173213
InChI
InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)18-7-6-17(12-20-18)22-19-13-21-10-8-16(19)9-11-21/h2-7,12,16,19H,8-11,13H2,1H3/t19-/m0/s1
InChIKey
NPDLTEZXGWRMLQ-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
87.99
TPSA
25.36

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
3.5
Consensus LogP
3.38
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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