Chemoinformaics analysis of Lantadene A
Molecular Weight | 552.796 | nRot | 3 |
Heavy Atom Molecular Weight | 500.38 | nRig | 30 |
Exact Molecular Weight | 552.381 | nRing | 5 |
Solubility: LogS | -5.324 | nHRing | 0 |
Solubility: LogP | 5.994 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 97.1332 |
nHD | 1 | BPOL | 56.5068 |
QED | 0.218 |
Synth | 5.017 |
Natural Product Likeliness | 3.388 |
NR-PPAR-gamma | 0.975 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.061 |
CACO-2 | -5.13 |
MDCK | 0.0000129 |
BBB | 0.848 |
PPB | 0.95811 |
VDSS | 0.77 |
FU | 0.0354424 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.626 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.233 |
CYP2c9-sub | 0.936 |
CYP2d6-inh | 0.096 |
CYP2d6-sub | 0.346 |
CYP3a4-inh | 0.334 |
CYP3a4-sub | 0.396 |
CL | 5.989 |
T12 | 0.044 |
hERG | 0.001 |
Ames | 0.026 |
ROA | 0.194 |
SkinSen | 0.016 |
Carcinogencity | 0.181 |
EI | 0.504 |
Respiratory | 0.969 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.692803 |