Chemoinformaics analysis of Leucasperosides C
Molecular Weight | 772.882 | nRot | 9 |
Heavy Atom Molecular Weight | 712.402 | nRig | 36 |
Exact Molecular Weight | 772.388 | nRing | 6 |
Solubility: LogS | -1.75 | nHRing | 3 |
Solubility: LogP | -0.515 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | 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 | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 116.3 |
nHD | 9 | BPOL | 71.4764 |
QED | 0.099 |
Synth | 5.933 |
Natural Product Likeliness | 2.606 |
NR-PPAR-gamma | 0.541 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.873 |
Pgp-sub | 0.077 |
HIA | 0.994 |
CACO-2 | -5.704 |
MDCK | 0.000118045 |
BBB | 0.173 |
PPB | 0.472074 |
VDSS | 0.267 |
FU | 0.316289 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.243 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.027 |
CL | 0.767 |
T12 | 0.081 |
hERG | 0.009 |
Ames | 0.127 |
ROA | 0.203 |
SkinSen | 0.006 |
Carcinogencity | 0.026 |
EI | 0.003 |
Respiratory | 0.871 |
NR-Aromatase | 0.846 |
Antiviral | Yes |
Prediction | 0.876564 |