Basic information about inhibitors

IPAD-DB ID	D01394
Name	Erythrosine B
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 0 H 6 I 4 N a 2 O 5
Molecular Weight	879.9 g/mol
IUPAC Name	disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
InChI	InChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2
InChIKey	RAGZEDHHTPQLAI-UHFFFAOYSA-L
Canonical SMILES	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I.[Na+].[Na+]
PubChem CID	12961638
DrugBank Accession Number	-
CAS Registry Number	16423-68-0

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Inhibit high-molecular weight Aβ fibril formation
Research Models	In SH-SY5Y cell
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	879.86
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	427.751
Density(Computed by ADMETlab 2.0)	1.949
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)	-2
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.129
LogD(Computed by ADMETlab 2.0)	2.721

ADMET properties

logP(Computed by ADMETlab 2.0)	5.583
TPSA(Computed by SwissADME)	81.65
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
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)	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)	-7.39

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.17