Details of the Drug

General Information of Drug (ID: DMR5Z2A)

Drug Name
Ethyl biscoumacetate
Synonyms
Aethyli biscumacetas; Aethylis biscumacetas; Aethylum biscumaceticum; Dicumacyl; ETHYL BISCOUMACETATE; Ethyl biscumacetate; Ethyldicoumarol; Ethyldicoumarol acetate; Neodicoumarin; Neodicoumarol; Neodicumarinum; Neodicumarol; Neodikumarin; Pelentan; Trombarin; Trombil; Trombolysan; Tromexan; Tromexan ethyl acetate; 548-00-5; BOEA; Bis(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)acetic acid ethyl ester; Bis-(4-hydroxy-3-coumarinyl)ethyl acetate; Ethyl bis(4-hydroxy-3-coumarinyl)acetate; Ethyl bis(4-hydroxycoumarinyl)acetate; NSC 36366
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 41.98 micromolar/kg/day [1]
Chemical Identifiers
Formula
C22H16O8
IUPAC Name
ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
Canonical SMILES
CCOC(=O)C(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O
InChI
JCLHQFUTFHUXNN-UHFFFAOYSA-N
InChIKey
1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
Cross-matching ID
PubChem CID
54685524
ChEBI ID
CHEBI:135659
CAS Number
548-00-5
DrugBank ID
DB08794
INTEDE ID
DR0660

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
2 Diet Drug Porfimer sodium Safe, Effective, Study Finds.