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CAS 1126084-37-4 ASP-9521 molecular structure lightbox
CAS RN: 1126084-37-4

ASP-9521

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  • Product code: starshine_CAS1126084-37-4
  • Purity/Analytical Methods: >99.0%
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1126084-37-4 / [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone

ASP-9521 | ASP 9521 | ASP9521

Standard CAS: 1126084-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126084-37-4
Multi CAS
No
Molecular Formula
C19H26N2O3
Molecular Weight
330.400000
Exact Mass
330.194343
SMILES
CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)O
InChI
InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3
InChIKey
OXSCPDKUZWPWFR-UHFFFAOYSA-N
Synonyms
ASP-9521 ASP 9521 ASP9521 AA79G37CPR RefChem:114606

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.39
TPSA
65.56

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
2.8
Consensus LogP
2.94
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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