Chemoinformaics analysis of DELPHINIDIN-3-RUTINOSIDE
Molecular Weight | 611.529 | nRot | 6 |
Heavy Atom Molecular Weight | 580.281 | nRig | 29 |
Exact Molecular Weight | 611.161 | nRing | 5 |
Solubility: LogS | -2.43 | nHRing | 3 |
Solubility: LogP | -0.783 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | 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 | 78.5926 |
nHD | 11 | BPOL | 39.7794 |
QED | 0.117 |
Synth | 5.059 |
Natural Product Likeliness | 1.956 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.974 |
HIA | 0.963 |
CACO-2 | -6.469 |
MDCK | 0.0000293 |
BBB | 0.152 |
PPB | 0.836898 |
VDSS | 0.738 |
FU | 0.220389 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.002 |
CL | 1.763 |
T12 | 0.699 |
hERG | 0.024 |
Ames | 0.659 |
ROA | 0.037 |
SkinSen | 0.215 |
Carcinogencity | 0.052 |
EI | 0.009 |
Respiratory | 0.024 |
NR-Aromatase | 0.916 |
Antiviral | Yes |
Prediction | 0.83658 |