Basic information about inhibitors

IPAD-DB ID	C00822
Name	Piceid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 2 O 8
Molecular Weight	390.4g/mol
IUPAC Name	(2S, 3R, 4S, 5S, 6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9, 16-26H, 10H2/b2-1+/t16-, 17-, 18+, 19-, 20-/m1/s1
InChIKey	HSTZMXCBWJGKHG-CUYWLFDKSA-N
Canonical SMILES	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
PubChem CID	5281718
DrugBank Accession Number	-
CAS Registry Number	27208-80-6, 65914-17-2

Biological activity data

Ki	4.7 μM(Aβ25–35 fibrils)
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	390.38
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	380.673
Density(Computed by ADMETlab 2.0)	1.025
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.263
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-2.054
LogD(Computed by ADMETlab 2.0)	1.886

ADMET properties

logP(Computed by ADMETlab 2.0)	1.112
TPSA(Computed by SwissADME)	139.84
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	-7.95

Druglikeness

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