Basic information about inhibitors

IPAD-DB ID	C01278
Name	Morusin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 2 4 O 6
Molecular Weight	420.5g/mol
IUPAC Name	2-(2, 4-dihydroxyphenyl)-5-hydroxy-8, 8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2, 3-h]chromen-4-one
InChI	InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3, 4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6, 8-12, 26-28H, 7H2, 1-4H3
InChIKey	XFFOMNJIDRDDLQ-UHFFFAOYSA-N
Canonical SMILES	CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C
PubChem CID	5281671
DrugBank Accession Number	-
CAS Registry Number	62596-29-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source	From Morus macroura fruit
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	420.45
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	433.107
Density(Computed by ADMETlab 2.0)	0.97
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	6
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)	0
LogS(Computed by ADMETlab 2.0)	-2.713
LogD(Computed by ADMETlab 2.0)	4.02

ADMET properties

logP(Computed by ADMETlab 2.0)	5.27
TPSA(Computed by SwissADME)	100.13 Ų
Hbond Acceptor(Computed by SwissADME)	6
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)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
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)	-4.95 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55