Chemoinformaics analysis of Chlorogenic Acid Methyl Ester
Molecular Weight | 368.338 | nRot | 4 |
Heavy Atom Molecular Weight | 348.178 | nRig | 15 |
Exact Molecular Weight | 368.111 | nRing | 2 |
Solubility: LogS | -1.165 | nHRing | 0 |
Solubility: LogP | 0.068 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 48.9439 |
nHD | 5 | BPOL | 25.2721 |
QED | 0.267 |
Synth | 3.893 |
Natural Product Likeliness | 2.132 |
NR-PPAR-gamma | 0.771 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.473 |
HIA | 0.93 |
CACO-2 | -5.995 |
MDCK | 0.0000348 |
BBB | 0.828 |
PPB | 0.708961 |
VDSS | 0.721 |
FU | 0.254759 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.235 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.078 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.79 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.263 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.108 |
CL | 9.708 |
T12 | 0.91 |
hERG | 0.032 |
Ames | 0.043 |
ROA | 0.054 |
SkinSen | 0.134 |
Carcinogencity | 0.053 |
EI | 0.013 |
Respiratory | 0.028 |
NR-Aromatase | 0.738 |
Antiviral | Yes |
Prediction | 0.67167 |