Basic information about inhibitors

IPAD-DB ID	S01212
Name	2-methyl-5, 6, 7, 8-tetrahydro-4H-[1]benzothieno[2, 3- d][1, 3]oxazin-4-one (3)
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 1 H 1 1 N O 2 S
Molecular Weight	221.28 g/mol
IUPAC Name	2-methyl-5, 6, 7, 8-tetrahydro-[1]benzothiolo[2, 3-d][1, 3]oxazin-4-one
InChI	InChI=1S/C11H11NO2S/c1-6-12-10-9(11(13)14-6)7-4-2-3-5-8(7)15-10/h2-5H2, 1H3
InChIKey	MSLWJDFZJOUINW-UHFFFAOYSA-N
Canonical SMILES	CC1=NC2=C(C3=C(S2)CCCC3)C(=O)O1
PubChem CID	384428
DrugBank Accession Number	-
CAS Registry Number	13130-47-7

Biological activity data

Ki	-
EC50
IC50
Inhibition	~60-70%(Aβ17-40)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ17-42
Effects	(1)Prevent self-induced A β-aggregation,
Research Models	Molecular docking, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	221.28
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	209.683
Density(Computed by ADMETlab 2.0)	1.054
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.631
LogD(Computed by ADMETlab 2.0)	2.879

ADMET properties

logP(Computed by ADMETlab 2.0)	2.826
TPSA(Computed by SwissADME)	71.34
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
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)	-5.87

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