Chemoinformaics analysis of Paeonidin-3-5,-Diglucoside
Molecular Weight | 625.556 | nRot | 8 |
Heavy Atom Molecular Weight | 592.292 | nRig | 29 |
Exact Molecular Weight | 625.176 | nRing | 5 |
Solubility: LogS | -2.746 | nHRing | 3 |
Solubility: LogP | -0.843 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 81.5962 |
nHD | 10 | BPOL | 43.5218 |
QED | 0.123 |
Synth | 4.906 |
Natural Product Likeliness | 1.538 |
NR-PPAR-gamma | 0.628 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.985 |
HIA | 0.953 |
CACO-2 | -6.453 |
MDCK | 0.000115627 |
BBB | 0.454 |
PPB | 0.693738 |
VDSS | 0.6 |
FU | 0.302628 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.078 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.16 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 1.822 |
T12 | 0.469 |
hERG | 0.009 |
Ames | 0.461 |
ROA | 0.046 |
SkinSen | 0.009 |
Carcinogencity | 0.162 |
EI | 0.004 |
Respiratory | 0.012 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.808363 |