Basic information about inhibitors

IPAD-DB ID	C00709
Name	Clioquinol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 5 C l I N O
Molecular Weight	305.50g/mol
IUPAC Name	5-chloro-7-iodoquinolin-8-ol
InChI	InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4, 13H
InChIKey	QCDFBFJGMNKBDO-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1
PubChem CID	2788
DrugBank Accession Number	-
CAS Registry Number	130-26-7

Biological activity data

Ki	-
EC50	9.95 μM(Aβ1-42)
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	Cu2+, Zn2+
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Exhibit moderate affinity for Cu2+ and Zn2+ and can inhibit metal-induced Aβ aggregation and ROS generation in vitro, (2)hybrid compound clioquinol afforded 62.5% and 57.2% inhibition, respectively, against Cu2+- induced and Zn2+- induced Aβ1–42 aggregation,
Research Models	SY5Y-APPSw cells, Molecular docking, In vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	305.5
Hac(Computed by SwissADME)	13
Volume(Computed by ADMETlab 2.0)	194.2
Density(Computed by ADMETlab 2.0)	1.57
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.718
LogD(Computed by ADMETlab 2.0)	2.63

ADMET properties

logP(Computed by ADMETlab 2.0)	3.2
TPSA(Computed by SwissADME)	33.12 Ų
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
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)	-6.41 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: #atoms<20
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55