Basic information about inhibitors

IPAD-DB ID	C00966
Name	Oleocanthal
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 0 O 5
Molecular Weight	304.34g/mol
IUPAC Name	2-(4-hydroxyphenyl)ethyl (E, 3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
InChI	InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6, 9, 12, 15, 20H, 7-8, 10-11H2, 1H3/b14-2-/t15-/m0/s1
InChIKey	VPOVFCBNUOUZGG-VAKDEWRISA-N
Canonical SMILES	CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O
PubChem CID	11652416
DrugBank Accession Number	-
CAS Registry Number	289030-99-5, 1246025-97-7

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)	304.34
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	319.528
Density(Computed by ADMETlab 2.0)	0.952
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	10
Flexibility(Computed by ADMETlab 2.0)	1
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.475
LogD(Computed by ADMETlab 2.0)	1.449

ADMET properties

logP(Computed by ADMETlab 2.0)	2.22
TPSA(Computed by SwissADME)	80.67 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	10

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)	-7.11 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55