Chemoinformaics analysis of Fraxinellone
Molecular Weight | 232.279 | nRot | 1 |
Heavy Atom Molecular Weight | 216.151 | nRig | 16 |
Exact Molecular Weight | 232.11 | nRing | 3 |
Solubility: LogS | -3.857 | nHRing | 2 |
Solubility: LogP | 3.208 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 36.4547 |
nHD | 0 | BPOL | 20.3913 |
QED | 0.697 |
Synth | 3.89 |
Natural Product Likeliness | 2.78 |
NR-PPAR-gamma | 0.18 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.185 |
Pgp-sub | 0.009 |
HIA | 0.006 |
CACO-2 | -4.64 |
MDCK | 0.0000289 |
BBB | 0.025 |
PPB | 0.948872 |
VDSS | 2.519 |
FU | 0.0576679 |
CYP1A2-inh | 0.903 |
CYP1A2-sub | 0.768 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.533 |
CYP2c9-inh | 0.899 |
CYP2c9-sub | 0.178 |
CYP2d6-inh | 0.757 |
CYP2d6-sub | 0.361 |
CYP3a4-inh | 0.84 |
CYP3a4-sub | 0.363 |
CL | 13.588 |
T12 | 0.367 |
hERG | 0.017 |
Ames | 0.051 |
ROA | 0.909 |
SkinSen | 0.099 |
Carcinogencity | 0.807 |
EI | 0.841 |
Respiratory | 0.958 |
NR-Aromatase | 0.395 |
Antiviral | Yes |
Prediction | 0.609655 |