Chemoinformaics analysis of DICAFFEOYLQUINIC-ACID
Molecular Weight | 162.141 | nRot | 4 |
Heavy Atom Molecular Weight | 152.061 | nRig | 2 |
Exact Molecular Weight | 162.053 | nRing | 0 |
Solubility: LogS | 0.429 | nHRing | 0 |
Solubility: LogP | -0.66 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.6979 |
nHD | 3 | BPOL | 11.7681 |
QED | 0.527 |
Synth | 2.397 |
Natural Product Likeliness | 1.097 |
NR-PPAR-gamma | 0.257 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.216 |
CACO-2 | -5.995 |
MDCK | 0.0028759 |
BBB | 0.122 |
PPB | 0.176103 |
VDSS | 0.302 |
FU | 0.671339 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.006 |
CL | 2.799 |
T12 | 0.792 |
hERG | 0.004 |
Ames | 0.016 |
ROA | 0.002 |
SkinSen | 0.174 |
Carcinogencity | 0.028 |
EI | 0.981 |
Respiratory | 0.02 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.93268 |