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CAS 2093393-05-4 TC13172 molecular structure lightbox
CAS RN: 2093393-05-4

TC13172

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3 package records2 with current stock2 grade groups
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  • Product code: starshine_CAS2093393-05-4
  • Purity/Analytical Methods: >99.0%
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2093393-05-4 / 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione

Standard CAS: 2093393-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2093393-05-4
Multi CAS
No
Molecular Formula
C17H16N4O5S
Molecular Weight
388.400000
Exact Mass
388.084141
SMILES
CN1C2=C(N=C1S(=O)(=O)C)N(C(=O)N(C2=O)C)CC#CC3=CC(=CC=C3)O
InChI
InChI=1S/C17H16N4O5S/c1-19-13-14(18-16(19)27(3,25)26)21(17(24)20(2)15(13)23)9-5-7-11-6-4-8-12(22)10-11/h4,6,8,10,22H,9H2,1-3H3
InChIKey
ZTQLCNOQWGSELY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
1
Molar refractivity
98.31
TPSA
116.19

LogP / Solubility

WLOGP
-0.41
MLOGP
-0.33
XLogP3
0.7
Consensus LogP
-0.01
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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