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 |
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 |
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) |
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 |
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 |