Basic information about inhibitors

IPAD-DB ID	C00001
Name	Bilobetin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 1 H 2 0 O 1 0
Molecular Weight	552.5g/mol
IUPAC Name	8-[5-(5, 7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5, 7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
InChI	InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13, 32-36H, 1H3
InChIKey	IWEIJEPIYMAGTH-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
PubChem CID	5315459
DrugBank Accession Number	-
CAS Registry Number	521-32-4

Biological activity data

Ki	-
EC50	2.45 ± 1.28 μM（disassembling Aβ1–43 fibrillization）
IC50	1.53 ± 0.20 μM（Aβ1–42 fibrillization）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42 fibrillization
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	552.48
Hac(Computed by SwissADME)	41
Volume(Computed by ADMETlab 2.0)	539.112
Density(Computed by ADMETlab 2.0)	1.024
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0.111
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.59
LogD(Computed by ADMETlab 2.0)	2.429

ADMET properties

logP(Computed by ADMETlab 2.0)	5.44
TPSA(Computed by SwissADME)	170.8
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.86

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55