Chemoinformaics analysis of PELARGONIDIN-3-RUTINOSIDE
Molecular Weight | 579.531 | nRot | 6 |
Heavy Atom Molecular Weight | 548.283 | nRig | 29 |
Exact Molecular Weight | 579.171 | nRing | 5 |
Solubility: LogS | -3.089 | nHRing | 3 |
Solubility: LogP | -0.45 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | 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 | 14 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 76.9886 |
nHD | 9 | BPOL | 39.7794 |
QED | 0.168 |
Synth | 4.867 |
Natural Product Likeliness | 1.889 |
NR-PPAR-gamma | 0.927 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.957 |
HIA | 0.907 |
CACO-2 | -6.322 |
MDCK | 0.0000366 |
BBB | 0.19 |
PPB | 0.850354 |
VDSS | 0.625 |
FU | 0.208911 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.426 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.006 |
CL | 1.402 |
T12 | 0.427 |
hERG | 0.011 |
Ames | 0.61 |
ROA | 0.096 |
SkinSen | 0.025 |
Carcinogencity | 0.301 |
EI | 0.008 |
Respiratory | 0.022 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.867832 |