Chemoinformaics analysis of Cyanidin 3-glucoside
Molecular Weight | 484.841 | nRot | 4 |
Heavy Atom Molecular Weight | 463.673 | nRig | 32 |
Exact Molecular Weight | 484.077 | nRing | 4 |
Solubility: LogS | -3.949 | nHRing | 2 |
Solubility: LogP | -0.226 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 60.0747 |
nHD | 8 | BPOL | 26.2753 |
QED | 0.134 |
Synth | 4.699 |
Natural Product Likeliness | 1.178 |
NR-PPAR-gamma | 0.933 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.972 |
HIA | 0.951 |
CACO-2 | -6.828 |
MDCK | 0.000102245 |
BBB | 0.121 |
PPB | 0.703189 |
VDSS | 0.408 |
FU | 0.18085 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.411 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0 |
CL | 1.088 |
T12 | 0.49 |
hERG | 0.02 |
Ames | 0.012 |
ROA | 0.058 |
SkinSen | 0.009 |
Carcinogencity | 0.116 |
EI | 0.005 |
Respiratory | 0.022 |
NR-Aromatase | 0.514 |
Antiviral | Yes |
Prediction | 0.842159 |