Basic information about inhibitors

IPAD-DB ID	S00817
Name	N1, N1, N4, N4-tetramethylbenzene-1, 4-diamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 6 N 2
Molecular Weight	164.25 g/mol
IUPAC Name	1-N, 1-N, 4-N, 4-N-tetramethylbenzene-1, 4-diamine
InChI	InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H, 1-4H3
InChIKey	CJAOGUFAAWZWNI-UHFFFAOYSA-N
Canonical SMILES	CN(C)C1=CC=C(C=C1)N(C)C
PubChem CID	7490
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	(1)More than two times more effective than Trolox, (2)modulate the aggregation of both metal-free Aβ and metal–Aβ and disassemble the corresponding preformed aggregates,
Research Models	Neuroblastoma N2A cells, transgenic 5×FAD mice
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	164.25
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	187.044
Density(Computed by ADMETlab 2.0)	0.877
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	6
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.822
LogD(Computed by ADMETlab 2.0)	2.461

ADMET properties

logP(Computed by ADMETlab 2.0)	2.246
TPSA(Computed by SwissADME)	6.48
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

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)	Yes
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)	-5.46

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)	1
Bioavailability Score(Computed by SwissADME)	0.55