Chemoinformaics analysis of Leucasperoside A
Molecular Weight | 788.881 | nRot | 10 |
Heavy Atom Molecular Weight | 728.401 | nRig | 36 |
Exact Molecular Weight | 788.383 | nRing | 6 |
Solubility: LogS | -1.179 | nHRing | 3 |
Solubility: LogP | -1.287 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 38 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 117.102 |
nHD | 10 | BPOL | 71.4764 |
QED | 0.083 |
Synth | 5.94 |
Natural Product Likeliness | 2.352 |
NR-PPAR-gamma | 0.481 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.703 |
Pgp-sub | 0.099 |
HIA | 0.997 |
CACO-2 | -5.923 |
MDCK | 0.000182883 |
BBB | 0.253 |
PPB | 0.359174 |
VDSS | 0.218 |
FU | 0.351371 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.014 |
CL | 0.778 |
T12 | 0.106 |
hERG | 0.011 |
Ames | 0.122 |
ROA | 0.177 |
SkinSen | 0.005 |
Carcinogencity | 0.023 |
EI | 0.003 |
Respiratory | 0.553 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.873598 |