Basic information about inhibitors

IPAD-DB ID	S01251
Name	(E)-1-(((2-hydroxyphenyl)imino)methyl)naphthalen-2-ol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 3 N O 2
Molecular Weight	263.29 g/mol
IUPAC Name	1-[(2-hydroxyphenyl)iminomethyl]naphthalen-2-ol
InChI	InChI=1S/C17H13NO2/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20/h1-11, 19-20H
InChIKey	FMIVOPRNBGRDKP-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C=CC(=C2C=NC3=CC=CC=C3O)O
PubChem CID	85895
DrugBank Accession Number	-
CAS Registry Number	894-93-9

Biological activity data

Ki	-
EC50
IC50
Inhibition	100% %(inhibition of Cu2+-Aβ(1-40) catalyzed ROS production)
Toxicity
ROS(reactive oxygen species)	38.5±5.8μM(DPPH), 11.5±0.5(AAPH)
Metal Chelating	Cu2+
BBB(blood-brain barrier)
Target Protein	Aβ1-40
Effects	Inhibition of Cu2+-Aβ(1-40) hydroxyl radical production and scavenging of DPPH and AAPH radicals, Inhibition of Cu2+-induced Aβ(1-40)aggregation
Research Models	In PC-12 cell, in T. thermophila
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	263.29
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	281.768
Density(Computed by ADMETlab 2.0)	0.934
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.111
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.037
LogD(Computed by ADMETlab 2.0)	3.722

ADMET properties

logP(Computed by ADMETlab 2.0)	4.17
TPSA(Computed by SwissADME)	52.82
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.64

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