Chemoinformaics analysis of
Madecassoside
Molecular Weight | 975.132 | nRot | 9 |
Heavy Atom Molecular Weight | 896.508 | nRig | 45 |
Exact Molecular Weight | 974.509 | nRing | 8 |
Solubility: LogS | -1.856 | nHRing | 3 |
Solubility: LogP | -0.753 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 146 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 148.21 |
nHD | 13 | BPOL | 89.5341 |
QED | 0.087 |
Synth | 6.626 |
Natural Product Likeliness | 2.638 |
NR-PPAR-gamma | 0.395 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.181 |
Pgp-sub | 0.187 |
HIA | 0.999 |
CACO-2 | -6.309 |
MDCK | 0.000395307 |
BBB | 0.151 |
PPB | 0.634994 |
VDSS | 0.032 |
FU | 0.126318 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.274 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.012 |
CL | 0.638 |
T12 | 0.022 |
hERG | 0.002 |
Ames | 0.067 |
ROA | 0.76 |
SkinSen | 0 |
Carcinogencity | 0.018 |
EI | 0.001 |
Respiratory | 0.01 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.855181 |