Basic information about inhibitors

IPAD-DB ID	D01389
Name	RS-0406
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 4 N 4 O 2
Molecular Weight	294.31 g/mol
IUPAC Name	3-[[6-(3-hydroxyanilino)pyridazin-3-yl]amino]phenol
InChI	InChI=1S/C16H14N4O2/c21-13-5-1-3-11(9-13)17-15-7-8-16(20-19-15)18-12-4-2-6-14(22)10-12/h1-10,21-22H,(H,17,19)(H,18,20)
InChIKey	GYNDFOLSPPBBIK-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC(=C1)O)NC2=NN=C(C=C2)NC3=CC(=CC=C3)O
PubChem CID	9882580
DrugBank Accession Number	-
CAS Registry Number	530112-00-6

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Acting as a β breaker, destabilizing the β-sheet structure, as an inhibitor through cross-bridging the helices in the Aβ monomer
Research Models	Molecular docking
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	294.31
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	297.462
Density(Computed by ADMETlab 2.0)	0.989
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.1
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.59
LogD(Computed by ADMETlab 2.0)	3.118

ADMET properties

logP(Computed by ADMETlab 2.0)	3.004
TPSA(Computed by SwissADME)	90.3
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.05

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