Chemoinformaics analysis of Darutoside
Molecular Weight | 484.63 | nRot | 5 |
Heavy Atom Molecular Weight | 440.278 | nRig | 22 |
Exact Molecular Weight | 484.304 | nRing | 4 |
Solubility: LogS | -2.829 | nHRing | 1 |
Solubility: LogP | 1.622 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 79.1749 |
nHD | 6 | BPOL | 47.6131 |
QED | 0.252 |
Synth | 5.055 |
Natural Product Likeliness | 3.257 |
NR-PPAR-gamma | 0.156 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.025 |
HIA | 0.851 |
CACO-2 | -4.988 |
MDCK | 0.000212085 |
BBB | 0.161 |
PPB | 0.745067 |
VDSS | 0.784 |
FU | 0.24967 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.514 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.149 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.079 |
CL | 1.461 |
T12 | 0.157 |
hERG | 0.003 |
Ames | 0.082 |
ROA | 0.102 |
SkinSen | 0.013 |
Carcinogencity | 0.016 |
EI | 0.005 |
Respiratory | 0.647 |
NR-Aromatase | 0.801 |
Antiviral | Yes |
Prediction | 0.794276 |