Chemoinformaics analysis of Lupeol Palmitate
Molecular Weight | 665.144 | nRot | 16 |
Heavy Atom Molecular Weight | 584.504 | nRig | 27 |
Exact Molecular Weight | 664.616 | nRing | 5 |
Solubility: LogS | -8.057 | nHRing | 0 |
Solubility: LogP | 13.035 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 128 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 46 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 131.767 |
nHD | 0 | BPOL | 82.8606 |
QED | 0.093 |
Synth | 4.825 |
Natural Product Likeliness | 2.106 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.155 |
MDCK | 0.00000346 |
BBB | 0.275 |
PPB | 1.0174 |
VDSS | 4.093 |
FU | 0.00904915 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.182 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.834 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.233 |
CL | 6.083 |
T12 | 0.001 |
hERG | 0.211 |
Ames | 0.012 |
ROA | 0.079 |
SkinSen | 0.934 |
Carcinogencity | 0.003 |
EI | 0.11 |
Respiratory | 0.361 |
NR-Aromatase | 0.263 |
Antiviral | Yes |
Prediction | 0.691415 |