Basic information about inhibitors

IPAD-DB ID	C00923
Name	Kaempferol-3-O-rhamnoside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 0 O 1 0
Molecular Weight	432.4 g/mol
IUPAC Name	5, 7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
InChI	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8, 15, 17-18, 21-25, 27-28H, 1H3/t8-, 15-, 17+, 18+, 21-/m0/s1
InChIKey	SOSLMHZOJATCCP-AEIZVZFYSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
PubChem CID	5316673
DrugBank Accession Number	-
CAS Registry Number	482-39-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	An efficient compound for protection against Aβ induced cell death, inhibited Aβ fibrillogenesis and obstructed the secondary structural transition of the peptide to form β-sheet structures, modulates the Aβ42 to soluble non-toxic smaller aggregates
Research Models	In SH-SY5Y cells
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	432.38
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	404.357
Density(Computed by ADMETlab 2.0)	1.069
nRing(Computed by ADMETlab 2.0)	4
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)	24
Flexibility(Computed by ADMETlab 2.0)	0.125
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-4.013
LogD(Computed by ADMETlab 2.0)	1.898

ADMET properties

logP(Computed by ADMETlab 2.0)	1.233
TPSA(Computed by SwissADME)	170.05
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.07

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55