Basic information about inhibitors

IPAD-DB ID	C00993
Name	Orange G
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 0 N 2 N a 2 O 7 S 2
Molecular Weight	452.4g/mol
IUPAC Name	disodium, 7-hydroxy-8-phenyldiazenylnaphthalene-1, 3-disulfonate
InChI	InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20, 21)22)9-14(27(23, 24)25)15(10)16(13)18-17-11-4-2-1-3-5-11, , /h1-9, 19H, (H, 20, 21, 22)(H, 23, 24, 25), , /q, 2*+1/p-2
InChIKey	HSXUHWZMNJHFRV-UHFFFAOYSA-L
Canonical SMILES	C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C33)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
PubChem CID	16015
DrugBank Accession Number	-
CAS Registry Number	1936-15-8, 8042-47-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	10.2 ± 4.2 %（Aβ42 fibril）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects	-
Research Models	In Vitro
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

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