Chemoinformaics analysis of Tristin
Molecular Weight | 260.289 | nRot | 4 |
Heavy Atom Molecular Weight | 244.161 | nRig | 12 |
Exact Molecular Weight | 260.105 | nRing | 2 |
Solubility: LogS | -2.556 | nHRing | 0 |
Solubility: LogP | 2.483 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 38.9267 |
nHD | 3 | BPOL | 17.7873 |
QED | 0.79 |
Synth | 2.062 |
Natural Product Likeliness | 0.891 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.102 |
Pgp-sub | 0.017 |
HIA | 0.013 |
CACO-2 | -4.894 |
MDCK | 0.0000137 |
BBB | 0.041 |
PPB | 0.945776 |
VDSS | 0.887 |
FU | 0.0422141 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.882 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.691 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.938 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.824 |
CYP3a4-sub | 0.189 |
CL | 14.277 |
T12 | 0.912 |
hERG | 0.065 |
Ames | 0.069 |
ROA | 0.074 |
SkinSen | 0.951 |
Carcinogencity | 0.049 |
EI | 0.974 |
Respiratory | 0.156 |
NR-Aromatase | 0.116 |
Antiviral | No |
Prediction | 0.753982 |