Chemoinformaics analysis of 4,5-Di-O-caffeoylquinic acid
Molecular Weight | 516.455 | nRot | 7 |
Heavy Atom Molecular Weight | 492.263 | nRig | 1 |
Exact Molecular Weight | 516.127 | nRing | 3 |
Solubility: LogS | -2.668 | nHRing | 0 |
Solubility: LogP | 3.059 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 67.377 |
nHD | 7 | BPOL | 30.153 |
QED | 0.586 |
Synth | 1.996 |
Natural Product Likeliness | 0.39 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.163 |
MDCK | 0.0000319 |
BBB | 0.933 |
PPB | 0.564391 |
VDSS | 1.064 |
FU | 0.488682 |
CYP1A2-inh | 0.89 |
CYP1A2-sub | 0.277 |
CYP2c19-inh | 0.367 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.344 |
CYP2c9-sub | 0.601 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.295 |
CL | 9.382 |
T12 | 0.595 |
hERG | 0.022 |
Ames | 0.009 |
ROA | 0.029 |
SkinSen | 0.248 |
Carcinogencity | 0.161 |
EI | 0.981 |
Respiratory | 0.181 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.784746 |