Basic information about inhibitors

IPAD-DB ID	C00824
Name	Equol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4 O 3
Molecular Weight	242.27 g/mol
IUPAC Name	(3S)-3-(4-hydroxyphenyl)-3, 4-dihydro-2H-chromen-7-ol
InChI	InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6, 8, 12, 16-17H, 7, 9H2/t12-/m1/s1
InChIKey	ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Canonical SMILES	C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
PubChem CID	91469
DrugBank Accession Number	DB11674
CAS Registry Number	531-95-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	Inhibit Aβ25-35 fibril
Research Models	Kinetic study, in vitro
Main Source	Soybean
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	242.27
Hac(Computed by SwissADME)	18
Volume(Computed by ADMETlab 2.0)	252.879
Density(Computed by ADMETlab 2.0)	0.957
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.059
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.199
LogD(Computed by ADMETlab 2.0)	3.263

ADMET properties

logP(Computed by ADMETlab 2.0)	3.31
TPSA(Computed by SwissADME)	49.69
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.67

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55