Chemoinformaics analysis of Pedunculoside
Molecular Weight | 650.85 | nRot | 4 |
Heavy Atom Molecular Weight | 592.386 | nRig | 33 |
Exact Molecular Weight | 650.403 | nRing | 6 |
Solubility: LogS | -3.813 | nHRing | 1 |
Solubility: LogP | 2.813 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | 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 | 106.814 |
nHD | 7 | BPOL | 62.526 |
QED | 0.177 |
Synth | 5.523 |
Natural Product Likeliness | 2.991 |
NR-PPAR-gamma | 0.144 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.886 |
Pgp-sub | 0.015 |
HIA | 0.557 |
CACO-2 | -5.481 |
MDCK | 0.0000171 |
BBB | 0.066 |
PPB | 0.855864 |
VDSS | 0.464 |
FU | 0.082815 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.58 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.671 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.427 |
CYP3a4-sub | 0.102 |
CL | 1.693 |
T12 | 0.495 |
hERG | 0.038 |
Ames | 0.023 |
ROA | 0.657 |
SkinSen | 0.183 |
Carcinogencity | 0.035 |
EI | 0.014 |
Respiratory | 0.977 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.810949 |