Chemoinformaics analysis of BETA-ACETYLDIGITOXIN
Molecular Weight | 806.987 | nRot | 8 |
Heavy Atom Molecular Weight | 740.459 | nRig | 44 |
Exact Molecular Weight | 806.445 | nRing | 8 |
Solubility: LogS | -4.421 | nHRing | 4 |
Solubility: LogP | 3.339 | 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 | 6.146 |
Natural Product Likeliness | 1.782 |
NR-PPAR-gamma | 0.212 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.528 |
Pgp-sub | 0.029 |
HIA | 0.042 |
CACO-2 | -5.385 |
MDCK | 0.0000954 |
BBB | 0.06 |
PPB | 0.939257 |
VDSS | 0.666 |
FU | 0.0622035 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.652 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.481 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.868 |
CL | 19.625 |
T12 | 0.019 |
hERG | 0.509 |
Ames | 0.103 |
ROA | 0.998 |
SkinSen | 0.074 |
Carcinogencity | 0.11 |
EI | 0.004 |
Respiratory | 0.804 |
NR-Aromatase | 0.79 |
Antiviral | Yes |
Prediction | 0.859863 |