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CAS 2163056-91-3 None molecular structure lightbox
CAS RN: 2163056-91-3

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  • Product code: starshine_CAS2163056-91-3
  • Purity/Analytical Methods: >99.0%
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2163056-91-3 / 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide

Standard CAS: 2163056-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2163056-91-3
Multi CAS
No
Molecular Formula
C22H20N4O
Molecular Weight
356.400000
Exact Mass
356.163711
SMILES
CN(C)C(=O)CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC4=CC=CC=C43
InChI
InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3
InChIKey
WULUGQONDYDNKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
107.09
TPSA
51.02

LogP / Solubility

WLOGP
3.85
MLOGP
3.41
XLogP3
3.3
Consensus LogP
3.52
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

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)
-2.16

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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