Chemoinformaics analysis of ANTIOSIDE
Molecular Weight | 552.661 | nRot | 3 |
Heavy Atom Molecular Weight | 508.309 | nRig | 31 |
Exact Molecular Weight | 552.293 | nRing | 6 |
Solubility: LogS | -2.744 | nHRing | 2 |
Solubility: LogP | 0.229 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 85.7889 |
nHD | 6 | BPOL | 50.2171 |
QED | 0.273 |
Synth | 5.484 |
Natural Product Likeliness | 2.793 |
NR-PPAR-gamma | 0.704 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.212 |
HIA | 0.96 |
CACO-2 | -5.993 |
MDCK | 0.0000685 |
BBB | 0.258 |
PPB | 0.804357 |
VDSS | 0.657 |
FU | 0.216798 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.347 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.471 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.347 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.098 |
CL | 4.204 |
T12 | 0.095 |
hERG | 0.111 |
Ames | 0.063 |
ROA | 0.98 |
SkinSen | 0.036 |
Carcinogencity | 0.235 |
EI | 0.005 |
Respiratory | 0.899 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.763905 |