Chemoinformaics analysis of ACETIC ACID 3-(3,4,5-TRIMETHOXYPHENYL)PROPYL ESTER
Molecular Weight | 268.309 | nRot | 7 |
Heavy Atom Molecular Weight | 248.149 | nRig | 7 |
Exact Molecular Weight | 268.131 | nRing | 1 |
Solubility: LogS | -2.505 | nHRing | 0 |
Solubility: LogP | 2.046 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 40.7259 |
nHD | 0 | BPOL | 27.8761 |
QED | 0.56 |
Synth | 1.87 |
Natural Product Likeliness | 0.517 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.806 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.519 |
MDCK | 0.0000309 |
BBB | 0.959 |
PPB | 0.517181 |
VDSS | 0.812 |
FU | 0.209853 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.677 |
CYP2c19-inh | 0.802 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.185 |
CYP2c9-sub | 0.795 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.383 |
CYP3a4-sub | 0.673 |
CL | 7.404 |
T12 | 0.859 |
hERG | 0.077 |
Ames | 0.031 |
ROA | 0.009 |
SkinSen | 0.673 |
Carcinogencity | 0.058 |
EI | 0.784 |
Respiratory | 0.047 |
NR-Aromatase | 0.455 |
Antiviral | Yes |
Prediction | 0.794926 |