Basic information about inhibitors

IPAD-DB ID	S01244
Name	Toluidine blue O
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 6 C l N 3 S
Molecular Weight	305.8 g/mol
IUPAC Name	(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;chloride
InChI	InChI=1S/C15H15N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8, 16H, 1-3H3;1H
InChIKey	GEDVVYWLPUPJJZ-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.[Cl-]
PubChem CID	7083
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	APP
Effects	Reduced the levels of secreted sAPPa significantly, lowered BACE1 expression
Research Models	In Chinese hamster ovary cells, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	305.83
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	276.689
Density(Computed by ADMETlab 2.0)	0.976
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
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.576
LogD(Computed by ADMETlab 2.0)	1.87

ADMET properties

logP(Computed by ADMETlab 2.0)	2.126
TPSA(Computed by SwissADME)	70.16
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

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)	-6.32

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