Chemoinformaics analysis of Picroside II
Molecular Weight | 512.464 | nRot | 7 |
Heavy Atom Molecular Weight | 484.24 | nRig | 25 |
Exact Molecular Weight | 512.153 | nRing | 5 |
Solubility: LogS | -1.624 | nHRing | 3 |
Solubility: LogP | -0.733 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 67.5062 |
nHD | 6 | BPOL | 39.3738 |
QED | 0.173 |
Synth | 4.924 |
Natural Product Likeliness | 2.629 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.88 |
HIA | 0.966 |
CACO-2 | -6.34 |
MDCK | 0.000152382 |
BBB | 0.616 |
PPB | 0.304453 |
VDSS | 0.355 |
FU | 0.447118 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.276 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.092 |
CL | 2.891 |
T12 | 0.555 |
hERG | 0.044 |
Ames | 0.078 |
ROA | 0.88 |
SkinSen | 0.011 |
Carcinogencity | 0.876 |
EI | 0.005 |
Respiratory | 0.631 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.793357 |