Basic information about inhibitors

IPAD-DB ID	S01208
Name	5-hydroxy-1, 4-naphthoquinone
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 6 O 3
Molecular Weight	174.15g/mol
IUPAC Name	5-hydroxynaphthalene-1, 4-dione
InChI	InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5, 12H
InChIKey	KQPYUDDGWXQXHS-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
PubChem CID	3806
DrugBank Accession Number	-
CAS Registry Number	481-39-0

Biological activity data

Ki	-
EC50
IC50	6.51 μM(BACE), 11.10 μM(Aβ fibrils), 15.49 μM(disaggregation of Aβ fibrils)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit BACE and amyloid aggregation, and disaggregate of Aβ fibrils
Research Models	In SH-SY5Y cells, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	174.15
Hac(Computed by SwissADME)	13
Volume(Computed by ADMETlab 2.0)	174.955
Density(Computed by ADMETlab 2.0)	0.995
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.823
LogD(Computed by ADMETlab 2.0)	1.679

ADMET properties

logP(Computed by ADMETlab 2.0)	1.839
TPSA(Computed by SwissADME)	54.37
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

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)	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)	-6

Druglikeness

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