Basic information about inhibitors

IPAD-DB ID	S01234
Name	Tolcapone
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 1 N O 5
Molecular Weight	273.24 g/mol
IUPAC Name	(3, 4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
InChI	InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7, 16, 18H, 1H3
InChIKey	MIQPIUSUKVNLNT-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
PubChem CID	4659569
DrugBank Accession Number	DB00323
CAS Registry Number	134308-13-7

Biological activity data

Ki	-
EC50
IC50	~3.2 μM(Aβ42)
Inhibition	30-90％(Aβ42 fibrillization)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	(1)Tolcapone acts as an amyloid inhibitor to prevent Aβ42 aggregation, whose inhibitory activity is better than that of EGCG, (2)only 17.7% fluorescence intensity , (3)the cell cytotoxicity of tolcapone alone at different concentrations was not significant and only induced 2.3–6.9% cell death,
Research Models	Escherichia coli  BL21 , SH-SY5Y cells, The AD mice model, Molecular Dynamics(MD) Simulation, Molecular Docking,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	273.24
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	267.444
Density(Computed by ADMETlab 2.0)	1.021
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	2
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.214
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.678
LogD(Computed by ADMETlab 2.0)	1.776

ADMET properties

logP(Computed by ADMETlab 2.0)	2.937
TPSA(Computed by SwissADME)	103.35
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
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)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.62

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