Chemoinformaics analysis of alpha-Acetyldigoxin
Molecular Weight | 822.986 | nRot | 8 |
Heavy Atom Molecular Weight | 756.458 | nRig | 44 |
Exact Molecular Weight | 822.44 | nRing | 8 |
Solubility: LogS | -4.102 | nHRing | 4 |
Solubility: LogP | 2.419 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 43 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 127.848 |
nHD | 5 | BPOL | 81.8357 |
QED | 0.163 |
Synth | 6.282 |
Natural Product Likeliness | 2.074 |
NR-PPAR-gamma | 0.804 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.215 |
Pgp-sub | 0.077 |
HIA | 0.116 |
CACO-2 | -5.608 |
MDCK | 0.000137246 |
BBB | 0.093 |
PPB | 0.650022 |
VDSS | 0.437 |
FU | 0.136925 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.388 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.79 |
CL | 15.853 |
T12 | 0.028 |
hERG | 0.323 |
Ames | 0.089 |
ROA | 0.997 |
SkinSen | 0.032 |
Carcinogencity | 0.11 |
EI | 0.004 |
Respiratory | 0.74 |
NR-Aromatase | 0.816 |
Antiviral | Yes |
Prediction | 0.855766 |