Chemoinformaics analysis of Rengyoside C
Molecular Weight | 320.338 | nRot | 5 |
Heavy Atom Molecular Weight | 296.146 | nRig | 13 |
Exact Molecular Weight | 320.147 | nRing | 2 |
Solubility: LogS | -0.221 | nHRing | 1 |
Solubility: LogP | -2.123 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 45.799 |
nHD | 5 | BPOL | 28.417 |
QED | 0.395 |
Synth | 4.079 |
Natural Product Likeliness | 2.443 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.759 |
Pgp-sub | 0.282 |
HIA | 0.905 |
CACO-2 | -5.435 |
MDCK | 0.000586463 |
BBB | 0.495 |
PPB | 0.208874 |
VDSS | 0.429 |
FU | 0.761596 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.2 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.009 |
CL | 1.311 |
T12 | 0.67 |
hERG | 0.038 |
Ames | 0.265 |
ROA | 0.127 |
SkinSen | 0.023 |
Carcinogencity | 0.013 |
EI | 0.012 |
Respiratory | 0.188 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.865253 |