Chemoinformaics analysis of Officinatrione
Molecular Weight | 454.695 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 28 |
Exact Molecular Weight | 454.345 | nRing | 4 |
Solubility: LogS | -5.454 | nHRing | 0 |
Solubility: LogP | 4.984 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.1785 |
nHD | 0 | BPOL | 48.7515 |
QED | 0.366 |
Synth | 5.169 |
Natural Product Likeliness | 2.488 |
NR-PPAR-gamma | 0.722 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.235 |
Pgp-sub | 0 |
HIA | 0.059 |
CACO-2 | -5.084 |
MDCK | 0.00000839 |
BBB | 0.258 |
PPB | 0.949714 |
VDSS | 1.148 |
FU | 0.026577 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.795 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.293 |
CYP2c9-sub | 0.364 |
CYP2d6-inh | 0.078 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.513 |
CYP3a4-sub | 0.843 |
CL | 15.313 |
T12 | 0.263 |
hERG | 0.008 |
Ames | 0.032 |
ROA | 0.675 |
SkinSen | 0.245 |
Carcinogencity | 0.084 |
EI | 0.2 |
Respiratory | 0.978 |
NR-Aromatase | 0.466 |
Antiviral | No |
Prediction | 0.693256 |