Chemoinformaics analysis of Petunidin 3,5-diglucoside
Molecular Weight | 677.008 | nRot | 8 |
Heavy Atom Molecular Weight | 643.744 | nRig | 29 |
Exact Molecular Weight | 676.141 | nRing | 5 |
Solubility: LogS | -2.121 | nHRing | 3 |
Solubility: LogP | -0.514 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | 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 | 17 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 84.5782 |
nHD | 11 | BPOL | 43.5218 |
QED | 0.092 |
Synth | 5.008 |
Natural Product Likeliness | 1.621 |
NR-PPAR-gamma | 0.156 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.992 |
HIA | 0.912 |
CACO-2 | -6.668 |
MDCK | 0.0000392 |
BBB | 0.121 |
PPB | 0.764851 |
VDSS | 0.603 |
FU | 0.266869 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 1.358 |
T12 | 0.863 |
hERG | 0.414 |
Ames | 0.336 |
ROA | 0.006 |
SkinSen | 0.543 |
Carcinogencity | 0.025 |
EI | 0.02 |
Respiratory | 0.014 |
NR-Aromatase | 0.695 |
Antiviral | Yes |
Prediction | 0.775284 |