IROFULVEN

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Synonyms
Status
Molecule Category Free-form
UNII 6B799IH05A
EPA CompTox DTXSID50166423

Structure

InChI Key NICJCIQSJJKZAH-AWEZNQCLSA-N
Smiles CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChI
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O3
Molecular Weight 246.31
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR PubMed PubMed PubMed PubMed PubChem
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 55 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-630.96 - - -

Cross References

Resources Reference
ChEBI 135002
ChEMBL CHEMBL118218
DrugBank DB05786
DrugCentral 1483
FDA SRS 6B799IH05A
PubChem 148189
SureChEMBL SCHEMBL8800
ZINC ZINC000003916310
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