Chemoinformaics analysis of Pterofuran
Molecular Weight | 286.283 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 16 |
Exact Molecular Weight | 286.084 | nRing | 3 |
Solubility: LogS | -3.947 | nHRing | 1 |
Solubility: LogP | 3.305 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 40.0651 |
nHD | 2 | BPOL | 19.2529 |
QED | 0.77 |
Synth | 2.302 |
Natural Product Likeliness | 1.221 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.055 |
Pgp-sub | 0.47 |
HIA | 0.009 |
CACO-2 | -4.802 |
MDCK | 0.0000146 |
BBB | 0.013 |
PPB | 0.983176 |
VDSS | 0.529 |
FU | 0.0645937 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.887 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0.71 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.725 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.839 |
CYP3a4-sub | 0.339 |
CL | 8.916 |
T12 | 0.8 |
hERG | 0.079 |
Ames | 0.122 |
ROA | 0.14 |
SkinSen | 0.604 |
Carcinogencity | 0.259 |
EI | 0.787 |
Respiratory | 0.51 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.839353 |