PHENOBARBITAL

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Synonyms
Status
Molecule Category Free-form
ATC N03AA02
UNII YQE403BP4D
EPA CompTox DTXSID5021122

Structure

InChI Key DDBREPKUVSBGFI-UHFFFAOYSA-N
Smiles CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChI
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O3
Molecular Weight 232.24
AlogP 0.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 75.27
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 5.4
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -3.9-11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 5.4
Homo sapiens
- - - - -6-11

Environmental Exposure

Environmental Exposure Map
Countries
Slovenia

Cross References

Resources Reference
ChEBI 8069
ChEMBL CHEMBL40
DrugBank DB01174
DrugCentral 2134
FDA SRS YQE403BP4D
Human Metabolome Database HMDB0015305
Guide to Pharmacology 2804
KEGG C07434
PDB UQA
PharmGKB PA450911
SureChEMBL SCHEMBL16583
ZINC ZINC000095588079
CONTENTS