Basic information about inhibitors

IPAD-DB ID	C01281
Name	Moracin D
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 6 O 4
Molecular Weight	308.3g/mol
IUPAC Name	7-(6-hydroxy-1-benzofuran-2-yl)-2, 2-dimethylchromen-5-ol
InChI	InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10, 20-21H, 1-2H3
InChIKey	CHAAQDMHLLQJRO-UHFFFAOYSA-N
Canonical SMILES	CC1(C=CC2=C(C=C(C=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C
PubChem CID	641378
DrugBank Accession Number	-
CAS Registry Number	69120-07-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
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 leaf
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	308.33
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	317.024
Density(Computed by ADMETlab 2.0)	0.972
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.048
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.202
LogD(Computed by ADMETlab 2.0)	3.945

ADMET properties

logP(Computed by ADMETlab 2.0)	4.7
TPSA(Computed by SwissADME)	62.83 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
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)	-5.20 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)	Yes
Bioavailability Score(Computed by SwissADME)	0.55