Chemoinformaics analysis of Tafluposide
Molecular Weight | 1116.71 | nRot | 15 |
Heavy Atom Molecular Weight | 1081.43 | nRig | 53 |
Exact Molecular Weight | 1116.13 | nRing | 9 |
Solubility: LogS | -4.691 | nHRing | 4 |
Solubility: LogP | 4.281 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 4 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 45 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 20 | No. of Arom Bond | 24 |
nHA | 18 | APOL | 123.728 |
nHD | 2 | BPOL | 81.8582 |
QED | 0.036 |
Synth | 6.303 |
Natural Product Likeliness | 0.786 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.141 |
Pgp-sub | 0 |
HIA | 0.035 |
CACO-2 | -5.434 |
MDCK | 0.0000458 |
BBB | 0.001 |
PPB | 0.909601 |
VDSS | 0.495 |
FU | 0.0794307 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.186 |
CYP2c9-inh | 0.766 |
CYP2c9-sub | 0.349 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.581 |
CYP3a4-sub | 0.386 |
CL | 2.041 |
T12 | 0.119 |
hERG | 0.006 |
Ames | 0.157 |
ROA | 0.187 |
SkinSen | 0.364 |
Carcinogencity | 0.036 |
EI | 0.247 |
Respiratory | 0.327 |
NR-Aromatase | 0.057 |
Antiviral | Yes |
Prediction | 0.741804 |