Chemoinformaics analysis of Digitalin
Molecular Weight | 712.83 | nRot | 7 |
Heavy Atom Molecular Weight | 656.382 | nRig | 37 |
Exact Molecular Weight | 712.367 | nRing | 7 |
Solubility: LogS | -2.646 | nHRing | 3 |
Solubility: LogP | 0.268 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 108.688 |
nHD | 7 | BPOL | 67.4636 |
QED | 0.184 |
Synth | 5.832 |
Natural Product Likeliness | 2.443 |
NR-PPAR-gamma | 0.302 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.13 |
HIA | 0.992 |
CACO-2 | -6.102 |
MDCK | 0.000112365 |
BBB | 0.095 |
PPB | 0.8628 |
VDSS | 0.395 |
FU | 0.140158 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.222 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.071 |
CL | 0.837 |
T12 | 0.05 |
hERG | 0.095 |
Ames | 0.075 |
ROA | 0.987 |
SkinSen | 0.015 |
Carcinogencity | 0.038 |
EI | 0.002 |
Respiratory | 0.497 |
NR-Aromatase | 0.89 |
Antiviral | Yes |
Prediction | 0.867965 |