General Information of the Compound
Compound ID
CP0520911
Compound Name
3-HYDROXYPENTANEDIOIC ACID
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Structure
Formula
C5H8O5
Molecular Weight
148.114
Canonical SMILES
OC(CC(O)=O)CC(O)=O
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InChI
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
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InChIKey
ZQHYXNSQOIDNTL-UHFFFAOYSA-N
CAS
638-18-6
Physicochemical Property
logP
-0.7033
Rotatable Bonds
4
Heavy Atom Count
10
Polar Areas
94.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
10

"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: 181976
SID: 49709339
ChEMBL ID
CHEMBL556937
DrugBank ID
DB04594
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: PT04064, Solute carrier family 22 member 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 98000 nM
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