Chemoinformaics analysis of Picrasinoside D
Molecular Weight | 598.686 | nRot | 6 |
Heavy Atom Molecular Weight | 552.318 | nRig | 28 |
Exact Molecular Weight | 598.299 | nRing | 5 |
Solubility: LogS | -3.31 | nHRing | 2 |
Solubility: LogP | 0.353 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 90.3965 |
nHD | 4 | BPOL | 58.2995 |
QED | 0.313 |
Synth | 5.713 |
Natural Product Likeliness | 2.999 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.944 |
Pgp-sub | 0.976 |
HIA | 0.878 |
CACO-2 | -5.148 |
MDCK | 0.000155767 |
BBB | 0.086 |
PPB | 0.395805 |
VDSS | 0.729 |
FU | 0.352141 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.562 |
CL | 2.183 |
T12 | 0.089 |
hERG | 0.068 |
Ames | 0.127 |
ROA | 0.371 |
SkinSen | 0.025 |
Carcinogencity | 0.024 |
EI | 0.004 |
Respiratory | 0.261 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.737791 |