Chemoinformaics analysis of EVOMONOSIDE
Molecular Weight | 520.663 | nRot | 3 |
Heavy Atom Molecular Weight | 476.311 | nRig | 31 |
Exact Molecular Weight | 520.304 | nRing | 6 |
Solubility: LogS | -4.006 | nHRing | 2 |
Solubility: LogP | 3.888 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 84.1849 |
nHD | 4 | BPOL | 50.2171 |
QED | 0.383 |
Synth | 5.157 |
Natural Product Likeliness | 2.6 |
NR-PPAR-gamma | 0.648 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.029 |
Pgp-sub | 0.991 |
HIA | 0.83 |
CACO-2 | -5.765 |
MDCK | 0.0000156 |
BBB | 0.046 |
PPB | 0.961175 |
VDSS | 0.755 |
FU | 0.041183 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.674 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.488 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.111 |
CL | 5.071 |
T12 | 0.406 |
hERG | 0.599 |
Ames | 0.049 |
ROA | 0.856 |
SkinSen | 0.917 |
Carcinogencity | 0.25 |
EI | 0.013 |
Respiratory | 0.966 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.75048 |