Chemoinformaics analysis of 3-(3,4-Dihydroxyphenyl)-2-oxopropyl caffeate
Molecular Weight | 344.319 | nRot | 6 |
Heavy Atom Molecular Weight | 328.191 | nRig | 15 |
Exact Molecular Weight | 344.09 | nRing | 2 |
Solubility: LogS | -2.124 | nHRing | 0 |
Solubility: LogP | 1.976 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 46.3427 |
nHD | 4 | BPOL | 19.5233 |
QED | 0.358 |
Synth | 2.418 |
Natural Product Likeliness | 0.672 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.304 |
HIA | 0.012 |
CACO-2 | -5.327 |
MDCK | 0.0000135 |
BBB | 0.018 |
PPB | 0.95075 |
VDSS | 0.439 |
FU | 0.0298279 |
CYP1A2-inh | 0.609 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.373 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.757 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.434 |
CYP2d6-sub | 0.445 |
CYP3a4-inh | 0.309 |
CYP3a4-sub | 0.195 |
CL | 19.484 |
T12 | 0.972 |
hERG | 0.021 |
Ames | 0.784 |
ROA | 0.385 |
SkinSen | 0.951 |
Carcinogencity | 0.253 |
EI | 0.913 |
Respiratory | 0.094 |
NR-Aromatase | 0.165 |
Antiviral | Yes |
Prediction | 0.577727 |