Chemoinformaics analysis of Acetyldigitoxin
Molecular Weight | 806.987 | nRot | 8 |
Heavy Atom Molecular Weight | 740.459 | nRig | 44 |
Exact Molecular Weight | 806.445 | nRing | 8 |
Solubility: LogS | -4.392 | nHRing | 4 |
Solubility: LogP | 3.176 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | 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 | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 127.046 |
nHD | 4 | BPOL | 81.8357 |
QED | 0.178 |
Synth | 6.144 |
Natural Product Likeliness | 1.987 |
NR-PPAR-gamma | 0.416 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.857 |
Pgp-sub | 0.037 |
HIA | 0.037 |
CACO-2 | -5.396 |
MDCK | 0.0000959 |
BBB | 0.058 |
PPB | 0.946488 |
VDSS | 0.731 |
FU | 0.0569359 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.43 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.687 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.858 |
CL | 19.729 |
T12 | 0.023 |
hERG | 0.349 |
Ames | 0.162 |
ROA | 0.997 |
SkinSen | 0.045 |
Carcinogencity | 0.116 |
EI | 0.004 |
Respiratory | 0.642 |
NR-Aromatase | 0.798 |
Antiviral | Yes |
Prediction | 0.859863 |