Chemoinformaics analysis of Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside
Molecular Weight | 666.805 | nRot | 5 |
Heavy Atom Molecular Weight | 612.373 | nRig | 37 |
Exact Molecular Weight | 666.362 | nRing | 7 |
Solubility: LogS | -3.48 | nHRing | 3 |
Solubility: LogP | 1.699 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 104.081 |
nHD | 6 | BPOL | 63.7212 |
QED | 0.227 |
Synth | 5.79 |
Natural Product Likeliness | 2.613 |
NR-PPAR-gamma | 0.784 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.045 |
HIA | 0.868 |
CACO-2 | -5.692 |
MDCK | 0.0000699 |
BBB | 0.106 |
PPB | 0.810489 |
VDSS | 0.618 |
FU | 0.173355 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.271 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.177 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.118 |
CL | 7.183 |
T12 | 0.051 |
hERG | 0.216 |
Ames | 0.067 |
ROA | 0.981 |
SkinSen | 0.034 |
Carcinogencity | 0.08 |
EI | 0.003 |
Respiratory | 0.954 |
NR-Aromatase | 0.793 |
Antiviral | Yes |
Prediction | 0.773579 |