ISOPHENOXODIOL

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Synonyms
Status
Molecule Category Free-form

Structure

InChI Key QCNUDDPWPNUALZ-UHFFFAOYSA-N
Smiles Oc1ccc(C2=COc3cc(O)ccc3C2)cc1
InChI
InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8-9,16-17H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12O3
Molecular Weight 240.26
AlogP 3.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 234.42 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- 680-680 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 680-680 - - -
Rattus norvegicus
- 234.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL195560
SureChEMBL SCHEMBL3755117
ZINC ZINC000013643803
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