Basic information about inhibitors

IPAD-DB ID	C00609
Name	NGX267
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 8 N 2 O S
Molecular Weight	214.33g/mol
IUPAC Name	(2S)-2-ethyl-8-methyl-1-thia-4, 8-diazaspiro[4.5]decan-3-one
InChI	InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H, 3-7H2, 1-2H3, (H, 11, 13)/t8-/m0/s1
InChIKey	PHOZOHFUXHPOCK-QMMMGPOBSA-N
Canonical SMILES	CCC1C(=O)NC2(S1)CCN(CC2)C
PubChem CID	10013505
DrugBank Accession Number	DB05152
CAS Registry Number	503431-81-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) Attenuate the major hallmarks of AD and to reverse deficits in cognition, like the reduction of the Aβ and tau pathologies in the hippocampus and cortex,
Research Models	-
Main Source	AD transgenic mice
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	214.33
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	211.06
Density(Computed by ADMETlab 2.0)	1.014
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.083
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-0.884
LogD(Computed by ADMETlab 2.0)	0.667

ADMET properties

logP(Computed by ADMETlab 2.0)	0.918
TPSA(Computed by SwissADME)	57.64
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	1

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)	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)	-6.59

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