Basic information about inhibitors

IPAD-DB ID	C01087
Name	4-Hydroxytyrosol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 8 H 1 0 O 3
Molecular Weight	154.16g/mol
IUPAC Name	4-(2-hydroxyethyl)benzene-1, 2-diol
InChI	InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2, 5, 9-11H, 3-4H2
InChIKey	JUUBCHWRXWPFFH-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1CCO)O)O
PubChem CID	82755
DrugBank Accession Number	-
CAS Registry Number	10597-60-1

Biological activity data

Ki	-
EC50	-
IC50	100μM
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Amylin Amyloid
Effects	(1) 3-hydroxytyrosol moiety of oleuropein as the main functional entity responsible for amyloid inhibition, (2) significantly reduced the level of fibrillation, (3)3-HT inhibit oligomer formation,
Research Models	INS-1 β cells, SHSY-5Y cells
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	154.16
Hac(Computed by SwissADME)	11
Volume(Computed by ADMETlab 2.0)	156.829
Density(Computed by ADMETlab 2.0)	0.982
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	6
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	0.151
LogD(Computed by ADMETlab 2.0)	0.458

ADMET properties

logP(Computed by ADMETlab 2.0)	0.174
TPSA(Computed by SwissADME)	60.69
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.75

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55