Basic information about inhibitors

IPAD-DB ID	C00712
Name	(-)-Sesamin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 1 8 O 6
Molecular Weight	354.4 g/mol
IUPAC Name	5-[(3R, 3aS, 6R, 6aS)-3-(1, 3-benzodioxol-5-yl)-1, 3, 3a, 4, 6, 6a-hexahydrofuro[3, 4-c]furan-6-yl]-1, 3-benzodioxole
InChI	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6, 13-14, 19-20H, 7-10H2/t13-, 14-, 19+, 20+/m1/s1
InChIKey	PEYUIKBAABKQKQ-NSMLZSOPSA-N
Canonical SMILES	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
PubChem CID	382073
DrugBank Accession Number	-
CAS Registry Number	13079-95-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	80.6±1.53%（Aβ1-42 aggregation）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Inhibit Aβ aggregation
Research Models	MD, in vitro, docking study
Main Source	Juglans mandshurica Maxim
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	354.35
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	340.06
Density(Computed by ADMETlab 2.0)	1.041
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.069
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-5.868
LogD(Computed by ADMETlab 2.0)	2.918

ADMET properties

logP(Computed by ADMETlab 2.0)	3.066
TPSA(Computed by SwissADME)	55.38
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.56

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