Basic information about inhibitors

IPAD-DB ID	S01206
Name	4-(Dimethylamino)benzaldehyde Thiosemicarbazone
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 4 N 4 S
Molecular Weight	222.31g/mol
IUPAC Name	[(E)-[4-(dimethylamino)phenyl]methylideneamino]thiourea
InChI	InChI=1S/C10H14N4S/c1-14(2)9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H, 1-2H3, (H3, 11, 13, 15)/b12-7+
InChIKey	MUDHKEQEBJQRRG-KPKJPENVSA-N
Canonical SMILES	CN(C)C1=CC=C(C=C1)C=NNC(=S)N
PubChem CID	6436743
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	Aβ1-42
Effects	Inhibit Aβ1-42 aggregation
Research Models	In BL21 cells, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	222.31
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	222.274
Density(Computed by ADMETlab 2.0)	0.999
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.482
LogD(Computed by ADMETlab 2.0)	1.734

ADMET properties

logP(Computed by ADMETlab 2.0)	2.279
TPSA(Computed by SwissADME)	85.74
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	2
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.1

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