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CAS 944842-54-0 Decernotinib molecular structure lightbox
CAS RN: 944842-54-0

Decernotinib

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  • Product code: starshine_CAS944842-54-0
  • Purity/Analytical Methods: >99.0%
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944842-54-0 / (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide

Standard CAS: 944842-54-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944842-54-0
Multi CAS
Yes
Molecular Formula
C18F3H19N6O
Molecular Weight
392.400000
Exact Mass
392.157244
InChI
InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
InChIKey
ASUGUQWIHMTFJL-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
98.5
TPSA
95.59

LogP / Solubility

WLOGP
3.28
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

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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