Chemoinformaics analysis of Cyanidin 3, 7, 3-triglucoside
Molecular Weight | 773.67 | nRot | 10 |
Heavy Atom Molecular Weight | 732.342 | nRig | 35 |
Exact Molecular Weight | 773.214 | nRing | 6 |
Solubility: LogS | -1.473 | nHRing | 4 |
Solubility: LogP | -2.292 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 21 | No. of Arom Bond | 17 |
nHA | 20 | APOL | 99.2905 |
nHD | 14 | BPOL | 53.2835 |
QED | 0.086 |
Synth | 5.488 |
Natural Product Likeliness | 1.293 |
NR-PPAR-gamma | 0.418 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.989 |
HIA | 0.994 |
CACO-2 | -6.537 |
MDCK | 0.000311384 |
BBB | 0.509 |
PPB | 0.478827 |
VDSS | 0.435 |
FU | 0.296923 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 1.26 |
T12 | 0.364 |
hERG | 0.01 |
Ames | 0.137 |
ROA | 0.046 |
SkinSen | 0.003 |
Carcinogencity | 0.1 |
EI | 0.003 |
Respiratory | 0.002 |
NR-Aromatase | 0.812 |
Antiviral | Yes |
Prediction | 0.792744 |