Basic information about inhibitors

IPAD-DB ID	S00836
Name	Propionylpromazine hydrochloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 5 C l N 2 O S
Molecular Weight	376.9 g/mol
IUPAC Name	1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one;hydrochloride
InChI	InChI=1S/C20H24N2OS.ClH/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;/h5-6, 8-11, 14H, 4, 7, 12-13H2, 1-3H3;1H
InChIKey	ZFWVWZODBGTOIL-UHFFFAOYSA-N
Canonical SMILES	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.Cl
PubChem CID	24351
DrugBank Accession Number	-
CAS Registry Number	7681-67-6

Biological activity data

Ki	-
EC50
IC50	>40 μM(Aβ ), >200 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)	376.94
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	359.644
Density(Computed by ADMETlab 2.0)	0.946
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)	0.353
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.049
LogD(Computed by ADMETlab 2.0)	3.717

ADMET properties

logP(Computed by ADMETlab 2.0)	4.61
TPSA(Computed by SwissADME)	48.85
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-4.68

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)	1
Bioavailability Score(Computed by SwissADME)	0.55