Chemoinformaics analysis of Caffeic acid 3-glucoside
Molecular Weight | 342.3 | nRot | 5 |
Heavy Atom Molecular Weight | 324.156 | nRig | 14 |
Exact Molecular Weight | 342.095 | nRing | 2 |
Solubility: LogS | -1.106 | nHRing | 1 |
Solubility: LogP | -0.324 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 44.2703 |
nHD | 6 | BPOL | 22.3977 |
QED | 0.357 |
Synth | 3.63 |
Natural Product Likeliness | 2.069 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.426 |
HIA | 0.835 |
CACO-2 | -6.278 |
MDCK | 0.0000189 |
BBB | 0.256 |
PPB | 0.817791 |
VDSS | 0.28 |
FU | 0.205644 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.008 |
CL | 1.703 |
T12 | 0.903 |
hERG | 0.044 |
Ames | 0.154 |
ROA | 0.251 |
SkinSen | 0.88 |
Carcinogencity | 0.101 |
EI | 0.119 |
Respiratory | 0.062 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.661994 |