Basic information about inhibitors

IPAD-DB ID	C00550
Name	Lycopene
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 0 H 5 6
Molecular Weight	536.9 g/mol
IUPAC Name	(6E, 8E, 10E, 12E, 14E, 16E, 18E, 20E, 22E, 24E, 26E)-2, 6, 10, 14, 19, 23, 27, 31-octamethyldotriaconta-2, 6, 8, 10, 12, 14, 16, 18, 20, 22, 24, 26, 30-tridecaene
InChI	InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12, 15-22, 25-32H, 13-14, 23-24H2, 1-10H3/b12-11+, 25-15+, 26-16+, 31-17+, 32-18+, 35-21+, 36-22+, 37-27+, 38-28+, 39-29+, 40-30+
InChIKey	OAIJSZIZWZSQBC-GYZMGTAESA-N
Canonical SMILES	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
PubChem CID	446925
DrugBank Accession Number	DB11231
CAS Registry Number	502-65-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Improve the learning and memory abilities of APP/PS1 mice, decrease Aβ deposition in the brain of APP/PS1 mice, improve vascular functions by activating the LXR/PI3K/AKT signaling pathway
Research Models	In APP/PS1 mice, in WT C57/BL6J mice, in vitro
Main Source	Tomatoes, carrots, watermelons, papayas and guavas
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	536.87
Hac(Computed by SwissADME)	40
Volume(Computed by ADMETlab 2.0)	666.122
Density(Computed by ADMETlab 2.0)	0.805
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	0
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	1.231
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-7.642
LogD(Computed by ADMETlab 2.0)	5.961

ADMET properties

logP(Computed by ADMETlab 2.0)	11.072
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	1.47

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17