CAS RN: 552309-42-9

TMEM16AInhibitorsRevealTMEM16A(T16Ainh-A01)

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  • Product code: starshine_CAS552309-42-9
  • Purity/Analytical Methods: >99.0%
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552309-42-9 / 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

Standard CAS: 552309-42-9 Multi CAS: Yes

Basic Information

CAS
552309-42-9
Multi CAS
Yes
Molecular Formula
C19H20N4O3S2
Molecular Weight
416.500000
Exact Mass
416.097683
InChI
InChI=1S/C19H20N4O3S2/c1-4-14-11(2)20-18(23-17(14)25)28-10-16(24)22-19-21-15(9-27-19)12-5-7-13(26-3)8-6-12/h5-9H,4,10H2,1-3H3,(H,20,23,25)(H,21,22,24)
InChIKey
QSIYTNYMBWYHAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
112.43
TPSA
96.97

LogP / Solubility

WLOGP
3.5
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.3
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

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)
-2.77

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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