Basic information about inhibitors

IPAD-DB ID	S00129
Name	Ethanol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 H 6 O
Molecular Weight	46.07g/mol
IUPAC Name	ethanol
InChI	InChI=1S/C2H6O/c1-2-3/h3H, 2H2, 1H3
InChIKey	LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Canonical SMILES	CCO
PubChem CID	702
DrugBank Accession Number	-
CAS Registry Number	64-17-5

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Reduce aggregation and the toxic effects of Aβ
Research Models	Kinetic study, MD, in HEK-293 and PC12 cell
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	46.07
Hac(Computed by SwissADME)	3
Volume(Computed by ADMETlab 2.0)	51.939
Density(Computed by ADMETlab 2.0)	0.886
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	0
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	1.032
LogD(Computed by ADMETlab 2.0)	-0.418

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.104
TPSA(Computed by SwissADME)	20.23
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-6.64

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)	3
Bioavailability Score(Computed by SwissADME)	0.55