Basic information about inhibitors

IPAD-DB ID	S01246
Name	Methylene blue
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 8 C l N 3 S
Molecular Weight	319.9 g/mol
IUPAC Name	[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
InChI	InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H, 1-4H3;1H/q+1;/p-1
InChIKey	CXKWCBBOMKCUKX-UHFFFAOYSA-M
Canonical SMILES	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
PubChem CID	6099
DrugBank Accession Number	-
CAS Registry Number	61-73-4

Biological activity data

Ki	-
EC50
IC50	2.3 μM(Aβ ), 1.9 μM(Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21(DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	319.85
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	293.985
Density(Computed by ADMETlab 2.0)	0.966
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.059
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.732
LogD(Computed by ADMETlab 2.0)	2.335

ADMET properties

logP(Computed by ADMETlab 2.0)	3.039
TPSA(Computed by SwissADME)	47.38
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
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)	-6.09

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55