Chemoinformaics analysis of Lycolucine
Molecular Weight | 461.694 | nRot | 2 |
Heavy Atom Molecular Weight | 418.35 | nRig | 32 |
Exact Molecular Weight | 461.341 | nRing | 6 |
Solubility: LogS | -4.625 | nHRing | 3 |
Solubility: LogP | 4.535 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 82.8741 |
nHD | 0 | BPOL | 48.5659 |
QED | 0.581 |
Synth | 5.709 |
Natural Product Likeliness | 1.052 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.872 |
MDCK | 0.00000958 |
BBB | 0.776 |
PPB | 0.923622 |
VDSS | 2.619 |
FU | 0.071721 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.508 |
CYP2c19-inh | 0.17 |
CYP2c19-sub | 0.97 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.824 |
CYP2d6-inh | 0.876 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.925 |
CL | 9.496 |
T12 | 0.061 |
hERG | 0.838 |
Ames | 0.071 |
ROA | 0.206 |
SkinSen | 0.793 |
Carcinogencity | 0.043 |
EI | 0.007 |
Respiratory | 0.896 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.825842 |