Chemoinformaics analysis of Digoxoside
Molecular Weight | 482.532 | nRot | 3 |
Heavy Atom Molecular Weight | 456.324 | nRig | 32 |
Exact Molecular Weight | 482.173 | nRing | 6 |
Solubility: LogS | -7.633 | nHRing | 0 |
Solubility: LogP | 6.822 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 6 | APOL | 72.2486 |
nHD | 4 | BPOL | 29.5554 |
QED | 0.298 |
Synth | 2.985 |
Natural Product Likeliness | 1.016 |
NR-PPAR-gamma | 0.444 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.417 |
Pgp-sub | 0.057 |
HIA | 0.118 |
CACO-2 | -5.828 |
MDCK | 0.00000846 |
BBB | 0.004 |
PPB | 0.998768 |
VDSS | 0.818 |
FU | 0.0114408 |
CYP1A2-inh | 0.763 |
CYP1A2-sub | 0.862 |
CYP2c19-inh | 0.824 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.546 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.95 |
CYP3a4-inh | 0.163 |
CYP3a4-sub | 0.229 |
CL | 4.849 |
T12 | 0.108 |
hERG | 0.227 |
Ames | 0.36 |
ROA | 0.592 |
SkinSen | 0.449 |
Carcinogencity | 0.014 |
EI | 0.093 |
Respiratory | 0.228 |
NR-Aromatase | 0.92 |
Antiviral | Yes |
Prediction | 0.627249 |