Chemoinformaics analysis of CAFFEIC-ACID-ESTER
Molecular Weight | 194.186 | nRot | 2 |
Heavy Atom Molecular Weight | 184.106 | nRig | 8 |
Exact Molecular Weight | 194.058 | nRing | 1 |
Solubility: LogS | -1.27 | nHRing | 0 |
Solubility: LogP | 1.957 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 26.5759 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.423 |
Synth | 2.065 |
Natural Product Likeliness | 1.131 |
NR-PPAR-gamma | 0.375 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.077 |
HIA | 0.02 |
CACO-2 | -4.631 |
MDCK | 0.0000197 |
BBB | 0.185 |
PPB | 0.858366 |
VDSS | 0.39 |
FU | 0.104198 |
CYP1A2-inh | 0.899 |
CYP1A2-sub | 0.696 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.078 |
CYP2c9-inh | 0.436 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.164 |
CYP2d6-sub | 0.732 |
CYP3a4-inh | 0.292 |
CYP3a4-sub | 0.227 |
CL | 15.624 |
T12 | 0.93 |
hERG | 0.034 |
Ames | 0.375 |
ROA | 0.801 |
SkinSen | 0.94 |
Carcinogencity | 0.392 |
EI | 0.461 |
Respiratory | 0.448 |
NR-Aromatase | 0.195 |
Antiviral | No |
Prediction | 0.870962 |