Basic information about inhibitors

IPAD-DB ID	S00194
Name	CID 99998128
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 8 H 1 6 O 3 S
Molecular Weight	192.28 g/mol
IUPAC Name	[(1R, 3R)-3-ethylsulfonylcyclopentyl]methanol
InChI	InChI=1S/C8H16O3S/c1-2-12(10, 11)8-4-3-7(5-8)6-9/h7-9H, 2-6H2, 1H3/t7-, 8-/m1/s1
InChIKey	QTDDWUXYALPQMO-HTQZYQBOSA-N
Canonical SMILES	CCS(=O)(=O)C1CCC(C1)CO
PubChem CID	99998128
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	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit the Aβ42 amyloid fibrillization and is capable to clear Aβ42 fibrils, dose-dependently decrease BACE-1 activity
Research Models	Docking study, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	192.28
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	183.248
Density(Computed by ADMETlab 2.0)	1.048
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.429
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-0.313
LogD(Computed by ADMETlab 2.0)	-0.374

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.281
TPSA(Computed by SwissADME)	62.75
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

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)	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)	-7.15

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