Basic information about inhibitors

IPAD-DB ID	S00822
Name	Neocuproine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 2 N 2
Molecular Weight	208.26 g/mol
IUPAC Name	2, 9-dimethyl-1, 10-phenanthroline
InChI	InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H, 1-2H3
InChIKey	IYRGXJIJGHOCFS-UHFFFAOYSA-N
Canonical SMILES	CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C
PubChem CID	65237
DrugBank Accession Number	-
CAS Registry Number	484-11-7

Biological activity data

Ki	-
EC50
IC50	17.42 ± 5.20 μM(Aβ42 oligomers)
Inhibition	13 ± 12%(Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	208.26
Hac(Computed by SwissADME)	16
Volume(Computed by ADMETlab 2.0)	228.569
Density(Computed by ADMETlab 2.0)	0.91
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.013
LogD(Computed by ADMETlab 2.0)	2.797

ADMET properties

logP(Computed by ADMETlab 2.0)	2.624
TPSA(Computed by SwissADME)	25.78
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
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)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.26

Druglikeness

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