Basic information about inhibitors

IPAD-DB ID	S01214
Name	Thionine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 0 C l N 3 S
Molecular Weight	263.75 g/mol
IUPAC Name	(7-aminophenothiazin-3-ylidene)azanium;chloride
InChI	InChI=1S/C12H9N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6, 13H, 14H2;1H
InChIKey	PVPBBTJXIKFICP-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-]
PubChem CID	65043
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 Ab levels caused by TH treatment seem to be the result of decreased APP availability
Research Models	In Chinese hamster ovary cells, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	263.75
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	223.483
Density(Computed by ADMETlab 2.0)	1.016
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)	0
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)	-3
LogD(Computed by ADMETlab 2.0)	0.868

ADMET properties

logP(Computed by ADMETlab 2.0)	0.533
TPSA(Computed by SwissADME)	92.74
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.33

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