Basic information about inhibitors

IPAD-DB ID	C00981
Name	α -Linolenic Acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 3 0 O 2
Molecular Weight	278.4 g/mol
IUPAC Name	(9Z, 12Z, 15Z)-octadeca-9, 12, 15-trienoic acid
InChI	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4, 6-7, 9-10H, 2, 5, 8, 11-17H2, 1H3, (H, 19, 20)/b4-3-, 7-6-, 10-9-
InChIKey	DTOSIQBPPRVQHS-PDBXOOCHSA-N
Canonical SMILES	CCC=CCC=CCC=CCCCCCCCC(=O)O
PubChem CID	5280934
DrugBank Accession Number	DB00132
CAS Registry Number	463-40-1

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)	278.43
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	326.919
Density(Computed by ADMETlab 2.0)	0.851
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)	4
Flexibility(Computed by ADMETlab 2.0)	3.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.973
LogD(Computed by ADMETlab 2.0)	3.69

ADMET properties

logP(Computed by ADMETlab 2.0)	6.156
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)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
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)	-3.41

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.85