Basic information about inhibitors

IPAD-DB ID	C00979
Name	Docosahexaenoic acid (DHA)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 3 2 O 2
Molecular Weight	328.5g/mol
IUPAC Name	(4Z, 7Z, 10Z, 13Z, 16Z, 19Z)-docosa-4, 7, 10, 13, 16, 19-hexaenoic acid
InChI	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4, 6-7, 9-10, 12-13, 15-16, 18-19H, 2, 5, 8, 11, 14, 17, 20-21H2, 1H3, (H, 23, 24)/b4-3-, 7-6-, 10-9-, 13-12-, 16-15-, 19-18-
InChIKey	MBMBGCFOFBJSGT-KUBAVDMBSA-N
Canonical SMILES	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
PubChem CID	445580
DrugBank Accession Number	-
CAS Registry Number	6217-54-5, 25167-62-8

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)	328.49
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	388.193
Density(Computed by ADMETlab 2.0)	0.846
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)	7
Flexibility(Computed by ADMETlab 2.0)	2
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.384
LogD(Computed by ADMETlab 2.0)	4.803

ADMET properties

logP(Computed by ADMETlab 2.0)	6.699
TPSA(Computed by SwissADME)	37.3
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	14

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)	-3.91

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