Basic information about inhibitors

IPAD-DB ID	S01230
Name	4-(((2-hydroxyphenyl)amino)methyl)benzene-1, 2-diol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 3 N O 3
Molecular Weight	231.25 g/mol
IUPAC Name	4-[(2-hydroxyanilino)methyl]benzene-1, 2-diol
InChI	InChI=1S/C13H13NO3/c15-11-4-2-1-3-10(11)14-8-9-5-6-12(16)13(17)7-9/h1-7, 14-17H, 8H2
InChIKey	LOHRFRUBQCIPJE-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)NCC2=CC(=C(C=C2)O)O)O
PubChem CID	21321401
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	59.9±2.4%(inhibition of Cu2+-Aβ(1-40) catalyzed ROS production)
Toxicity
ROS(reactive oxygen species)	3.05±0.10μM(DPPH), 0.61±0.08(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)	231.25
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	237.84
Density(Computed by ADMETlab 2.0)	0.972
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.638
LogD(Computed by ADMETlab 2.0)	2.446

ADMET properties

logP(Computed by ADMETlab 2.0)	1.94
TPSA(Computed by SwissADME)	72.72
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	3

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.06

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