Basic information about inhibitors

IPAD-DB ID	C00980
Name	EPA
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 3 0 O 2
Molecular Weight	302.5 g/mol
IUPAC Name	(5Z, 8Z, 11Z, 14Z, 17Z)-icosa-5, 8, 11, 14, 17-pentaenoic acid
InChI	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4, 6-7, 9-10, 12-13, 15-16H, 2, 5, 8, 11, 14, 17-19H2, 1H3, (H, 21, 22)/b4-3-, 7-6-, 10-9-, 13-12-, 16-15-
InChIKey	JAZBEHYOTPTENJ-JLNKQSITSA-N
Canonical SMILES	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
PubChem CID	446284
DrugBank Accession Number	DB00159
CAS Registry Number	10417-94-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	302.45
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	356.238
Density(Computed by ADMETlab 2.0)	0.848
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)	6
Flexibility(Computed by ADMETlab 2.0)	2.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.128
LogD(Computed by ADMETlab 2.0)	4.389

ADMET properties

logP(Computed by ADMETlab 2.0)	6.245
TPSA(Computed by SwissADME)	37.3
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	13

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.68

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.85