Basic information about inhibitors

IPAD-DB ID	C00907
Name	COS
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C O S
Molecular Weight	60.08 g/mol
IUPAC Name	-
InChI	InChI=1S/COS/c2-1-3
InChIKey	JJWKPURADFRFRB-UHFFFAOYSA-N
Canonical SMILES	C(=O)=S
PubChem CID	10039
DrugBank Accession Number	-
CAS Registry Number	463-58-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Inhibit Aβ42 fibrillation and diaaggregate preformed Aβ42 fibrils, alleviate Aβ-induced cytotoxicity, attenuate oxidative stress and reduce inflammatory cytokines
Research Models	In SH-SY5Y cells, in vitro
Main Source	Among the carapaces of shrimp and crabs
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	60.08
Hac(Computed by SwissADME)	3
Volume(Computed by ADMETlab 2.0)	47.879
Density(Computed by ADMETlab 2.0)	1.253
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	2
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.501
LogD(Computed by ADMETlab 2.0)	0.523

ADMET properties

logP(Computed by ADMETlab 2.0)	1.094
TPSA(Computed by SwissADME)	49.16
Hbond Acceptor(Computed by SwissADME)	1
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)	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)	-5.62

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55