Chemoinformaics analysis of 1,3,4,5-TETRACAFFEOYLQUINIC-ACID
Molecular Weight | 840.743 | nRot | 13 |
Heavy Atom Molecular Weight | 804.455 | nRig | 39 |
Exact Molecular Weight | 840.19 | nRing | 5 |
Solubility: LogS | -2.538 | nHRing | 0 |
Solubility: LogP | 3.909 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 4 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 43 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 18 | No. of Arom Bond | 24 |
nHA | 17 | APOL | 110.251 |
nHD | 9 | BPOL | 47.3995 |
QED | 0.039 |
Synth | 4.357 |
Natural Product Likeliness | 0.917 |
NR-PPAR-gamma | 0.975 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.169 |
HIA | 0.949 |
CACO-2 | -6.415 |
MDCK | 0.0000173 |
BBB | 0.012 |
PPB | 0.999548 |
VDSS | 0.215 |
FU | 0.0120398 |
CYP1A2-inh | 0.222 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.308 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0.291 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.135 |
CL | 6.23 |
T12 | 0.973 |
hERG | 0.049 |
Ames | 0.068 |
ROA | 0.078 |
SkinSen | 0.982 |
Carcinogencity | 0.143 |
EI | 0.788 |
Respiratory | 0.009 |
NR-Aromatase | 0.61 |
Antiviral | Yes |
Prediction | 0.945434 |