Basic information about inhibitors

IPAD-DB ID	S01271
Name	Pyrocatechol violet sodium salt
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 0 N a 4 O 7 S
Molecular Weight	474.3 g/mol
IUPAC Name	tetrasodium;4-[3-(3, 4-dioxidophenyl)-1, 1-dioxo-2, 1λ6-benzoxathiol-3-yl]benzene-1, 2-diolate
InChI	InChI=1S/C19H14O7S.4Na/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24, 25)26-19;;;;/h1-10, 20-23H;;;;/q;4*+1/p-4
InChIKey	WAAHXOYVHHTEDN-UHFFFAOYSA-J
Canonical SMILES	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)[O-])[O-])C4=CC(=C(C=C4)[O-])[O-].[Na+].[Na+].[Na+].[Na+]
PubChem CID	102601036
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	IAPP
Effects	At a concentration of 50 μM, markedly inhibited the process of amyloid formation
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	474.3
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	353.994
Density(Computed by ADMETlab 2.0)	1.079
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	-4
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.083
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.331
LogD(Computed by ADMETlab 2.0)	1.949

ADMET properties

logP(Computed by ADMETlab 2.0)	1.926
TPSA(Computed by SwissADME)	143.99
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	-7.55

Druglikeness

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