Chemoinformaics analysis of 3,5-di-O-caffeoylquinic acid methyl ester
Molecular Weight | 530.482 | nRot | 7 |
Heavy Atom Molecular Weight | 504.274 | nRig | 23 |
Exact Molecular Weight | 530.142 | nRing | 3 |
Solubility: LogS | -2.178 | nHRing | 0 |
Solubility: LogP | 2.42 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 12 | APOL | 70.3806 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.129 |
Synth | 3.86 |
Natural Product Likeliness | 1.294 |
NR-PPAR-gamma | 0.651 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.605 |
HIA | 0.826 |
CACO-2 | -6.334 |
MDCK | 0.0000139 |
BBB | 0.112 |
PPB | 0.980078 |
VDSS | 0.39 |
FU | 0.0163433 |
CYP1A2-inh | 0.256 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.324 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.777 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.375 |
CYP2d6-sub | 0.251 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.169 |
CL | 9.561 |
T12 | 0.931 |
hERG | 0.195 |
Ames | 0.2 |
ROA | 0.257 |
SkinSen | 0.904 |
Carcinogencity | 0.335 |
EI | 0.033 |
Respiratory | 0.032 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.840941 |