Chemoinformaics analysis of Etoposide phosphate disodium salt
Molecular Weight | 712.505 | nRot | 7 |
Heavy Atom Molecular Weight | 681.257 | nRig | 38 |
Exact Molecular Weight | 712.115 | nRing | 7 |
Solubility: LogS | -2.405 | nHRing | 4 |
Solubility: LogP | 0.244 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 133.783 |
nHD | 2 | BPOL | 59.7714 |
QED | 0.29 |
Synth | 5.32 |
Natural Product Likeliness | 1.694 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.572 |
HIA | 0.003 |
CACO-2 | -5.406 |
MDCK | 0.0000726 |
BBB | 0.009 |
PPB | 0.917754 |
VDSS | 0.351 |
FU | 0.0230632 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.978 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.781 |
CYP3a4-sub | 0.782 |
CL | 1.786 |
T12 | 0.684 |
hERG | 0.044 |
Ames | 0.853 |
ROA | 0.517 |
SkinSen | 0.289 |
Carcinogencity | 0.096 |
EI | 0.016 |
Respiratory | 0.903 |
NR-Aromatase | 0.308 |
Antiviral | Yes |
Prediction | 0.887524 |