Chemoinformaics analysis of 4-dicaffeoylquinic acid
Molecular Weight | 516.455 | nRot | 7 |
Heavy Atom Molecular Weight | 492.263 | nRig | 23 |
Exact Molecular Weight | 516.127 | nRing | 3 |
Solubility: LogS | -2.6 | nHRing | 0 |
Solubility: LogP | 1.773 | 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 | 0.156 |
Synth | 4.141 |
Natural Product Likeliness | 1.642 |
NR-PPAR-gamma | 0.943 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.22 |
HIA | 0.901 |
CACO-2 | -6.273 |
MDCK | 0.00000876 |
BBB | 0.107 |
PPB | 0.98144 |
VDSS | 0.325 |
FU | 0.0199995 |
CYP1A2-inh | 0.154 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.378 |
CYP2c9-sub | 0.455 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.053 |
CL | 5.195 |
T12 | 0.953 |
hERG | 0.025 |
Ames | 0.029 |
ROA | 0.077 |
SkinSen | 0.94 |
Carcinogencity | 0.127 |
EI | 0.045 |
Respiratory | 0.023 |
NR-Aromatase | 0.77 |
Antiviral | Yes |
Prediction | 0.784746 |