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CAS 602306-29-6 AZD 5438 molecular structure lightbox
CAS RN: 602306-29-6

AZD 5438

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  • Product code: starshine_CAS602306-29-6
  • Purity/Analytical Methods: >99.0%
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602306-29-6 / 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine

Standard CAS: 602306-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
602306-29-6
Multi CAS
No
Molecular Formula
C18H21N5O2S
Molecular Weight
371.500000
Exact Mass
371.141596
InChI
InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
InChIKey
WJRRGYBTGDJBFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
101.21
TPSA
89.77

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
2.2
Consensus LogP
2.86
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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