Basic information about inhibitors

IPAD-DB ID	S01272
Name	Pyrogallol red
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 2 O 8 S
Molecular Weight	400.4 g/mol
IUPAC Name	1, 1-dioxospiro[2, 1λ6-benzoxathiole-3, 9'-xanthene]-3', 4', 5', 6'-tetrol
InChI	InChI=1S/C19H12O8S/c20-12-7-5-10-17(15(12)22)26-18-11(6-8-13(21)16(18)23)19(10)9-3-1-2-4-14(9)28(24, 25)27-19/h1-8, 20-23H
InChIKey	KUQNCHZOCSYKOR-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O
PubChem CID	94437
DrugBank Accession Number	-
CAS Registry Number	32638-88-3

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)	400.36
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	359.501
Density(Computed by ADMETlab 2.0)	1.113
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	28
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.22
LogD(Computed by ADMETlab 2.0)	1.554

ADMET properties

logP(Computed by ADMETlab 2.0)	2.174
TPSA(Computed by SwissADME)	141.9
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	0

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)	Yes
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)	-7.22

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