General Information of the Compound
Compound ID
CP0446729
Compound Name
2-[(Z)-hex-3-enyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
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Structure
Formula
C10H14N2O2S
Molecular Weight
226.301
Canonical SMILES
CC\C=C/CCSc1nc(O)cc(O)n1
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InChI
InChI=1S/C10H14N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h3-4,7H,2,5-6H2,1H3,(H2,11,12,13,14)/b4-3-
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InChIKey
CBLJETOONBDEQN-ARJAWSKDSA-N
Physicochemical Property
logP
2.3362
Rotatable Bonds
5
Heavy Atom Count
15
Polar Areas
66.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
15

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 127045481
ChEMBL ID
CHEMBL3828033
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04383, G-protein coupled receptor 84
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 938 nM
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