Basic information about inhibitors

IPAD-DB ID	S00830
Name	2-(3, 4-Dihydroxyphenyl)ethyl 3-(3, 4-dihydroxyphenyl)propanoate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 8 O 6
Molecular Weight	318.32 g/mol
IUPAC Name	2-(3, 4-dihydroxyphenyl)ethyl 3-(3, 4-dihydroxyphenyl)propanoate
InChI	InChI=1S/C17H18O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-2, 4-5, 9-10, 18-21H, 3, 6-8H2
InChIKey	GQGAKMDGSLWLHO-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1CCC(=O)OCCC2=CC(=C(C=C2)O)O)O)O
PubChem CID	58446617
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	14.9 μM(Aβ1-42)
IC50
Inhibition	<10%(10μM XOD inhibition), 21%(100μM XOD inhibition)
Toxicity
ROS(reactive oxygen species)	37%(100μM DPPH radical scavenging activity), 49%(500μM DPPH radical scavenging activity)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects
Research Models	Molecular docking
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	318.32
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	319.761
Density(Computed by ADMETlab 2.0)	0.995
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.538
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.836
LogD(Computed by ADMETlab 2.0)	2.615

ADMET properties

logP(Computed by ADMETlab 2.0)	2.172
TPSA(Computed by SwissADME)	107.22
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	7

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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.44

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