Chemoinformaics analysis of Truxillic acid
Molecular Weight | 296.322 | nRot | 4 |
Heavy Atom Molecular Weight | 280.194 | nRig | 20 |
Exact Molecular Weight | 296.105 | nRing | 3 |
Solubility: LogS | -3.706 | nHRing | 0 |
Solubility: LogP | 6.915 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 43.9367 |
nHD | 2 | BPOL | 17.7873 |
QED | 0.455 |
Synth | 3.824 |
Natural Product Likeliness | 1.659 |
NR-PPAR-gamma | 0.381 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.808 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.718 |
MDCK | 0.0000146 |
BBB | 0.013 |
PPB | 0.999224 |
VDSS | 4.421 |
FU | 0.0154788 |
CYP1A2-inh | 0.889 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.38 |
CYP2c9-inh | 0.942 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.939 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.851 |
CYP3a4-sub | 0.264 |
CL | 12.563 |
T12 | 0.019 |
hERG | 0.065 |
Ames | 0.065 |
ROA | 0.449 |
SkinSen | 0.502 |
Carcinogencity | 0.114 |
EI | 0.219 |
Respiratory | 0.637 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.653321 |