Details of the Drug

General Information of Drug (ID: DM7U58J)

Drug Name

Isoflavone

Synonyms

Isoflavone; Isoflavone (8CI); Isoflavone skeleton; LS-191186; MCULE-2586547916; OVO2KUW8H8; SBB068618; SCHEMBL8028; ST098957; VN10014; ZINC895390; isoflavon; 3-Phenylchromone; 3-phenyl-4H-1-benzopyran-4-one; 3-phenyl-4H-chromen-4-one; 3-phenylchromen-4-one; 4H-1-Benzopyran-4-one, 3-phenyl-; 574-12-9; AC-12802; AK114020; AKOS015918505; AX8135136; BCP22856; BCP9000133; CCG-214095; CHEBI:18220; CHEMBL366460; CS-W006405; DB12007; DS-6374; DTXSID90205986; KS-00000GFW; NSC 135405; NSC-135405; NSC135405; GOMNOOKGLZYEJT-UHFFFAOYSA-N; UNII-OVO2KUW8H8

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 4	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

222.24

Topological Polar Surface Area (xlogp)

3.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption Tmax: The time to maximum plasma concentration (Tmax) is 5-6 h [2]
Clearance: The clearance of drug is 30.09 L/h [3]
Elimination: Renal excretion is the predominant route of elimination for dietary isoflavones, where approximately 10-60% of total administered dose is excreted in urine [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 4 - 8 hours [2]
Metabolism: The drug is metabolized via the intestinal lactase phlorizin hydrolase [3]
Vd: The volume of distribution (Vd) of drug is 336.25 L [3]

Chemical Identifiers

Formula: C15H10O2
IUPAC Name: 3-phenylchromen-4-one
Canonical SMILES: C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O
InChI: GOMNOOKGLZYEJT-UHFFFAOYSA-N
InChIKey: 1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H

Cross-matching ID

PubChem CID: 72304
ChEBI ID: CHEBI:18220
CAS Number: 574-12-9
DrugBank ID: DB12007
INTEDE ID: DR2435

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Naphthalene dioxygenase (doxB)	DEE76YZ	NDOB_PSEU8	Substrate	[4]
Biphenyl dioxygenase (bphC)	DEUX61H	BPHC_PSEFK	Substrate	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01052116) The Study of Soy Isoflavones in Asthma
2	Soy foods, isoflavones, and the health of postmenopausal women. Am J Clin Nutr. 2014 Jul;100 Suppl 1:423S-30S. doi: 10.3945/ajcn.113.071464. Epub 2014 Jun 4.
3	Brigo F, Bragazzi NL, Igwe SC, Nardone R, Trinka E: Topiramate in the Treatment of Generalized Convulsive Status Epilepticus in Adults: A Systematic Review with Individual Patient Data Analysis. Drugs. 2017 Jan;77(1):67-74. doi: 10.1007/s40265-016-0672-2.
4	Flavonoids biotransformation by bacterial non-heme dioxygenases, biphenyl and naphthalene dioxygenase. Appl Microbiol Biotechnol. 2011 Jul;91(2):219-28.