Basic information about inhibitors

IPAD-DB ID	C00655
Name	Rhapontigenin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4 O 4
Molecular Weight	258.269g/mol
IUPAC Name	5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1, 3-diol
InChI	InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9, 16-18H, 1H3/b3-2+
InChIKey	PHMHDRYYFAYWEG-NSCUHMNNSA-N
Canonical SMILES	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O
PubChem CID	5320954
DrugBank Accession Number	-
CAS Registry Number	500-65-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	Modulate Aβ1-40 aggregation by associating with monomers
Research Models	Docking study
Main Source	Rhizoma Polygoni Cuspidati
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	258.27
Hac(Computed by SwissADME)	19
Volume(Computed by ADMETlab 2.0)	267.589
Density(Computed by ADMETlab 2.0)	0.965
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.231
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.574
LogD(Computed by ADMETlab 2.0)	3.358

ADMET properties

logP(Computed by ADMETlab 2.0)	2.9
TPSA(Computed by SwissADME)	69.92
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.33

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