Chemoinformaics analysis of Melianone
Molecular Weight | 470.694 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 29 |
Exact Molecular Weight | 470.34 | nRing | 6 |
Solubility: LogS | -5.171 | nHRing | 2 |
Solubility: LogP | 5.284 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 83.9805 |
nHD | 1 | BPOL | 50.4875 |
QED | 0.393 |
Synth | 5.076 |
Natural Product Likeliness | 3.606 |
NR-PPAR-gamma | 0.168 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.926 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.976 |
MDCK | 0.0000127 |
BBB | 0.919 |
PPB | 0.968965 |
VDSS | 1.74 |
FU | 0.0358178 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.97 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.168 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.834 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.659 |
CL | 15.006 |
T12 | 0.055 |
hERG | 0.005 |
Ames | 0.043 |
ROA | 0.321 |
SkinSen | 0.012 |
Carcinogencity | 0.167 |
EI | 0.011 |
Respiratory | 0.978 |
NR-Aromatase | 0.775 |
Antiviral | No |
Prediction | 0.569489 |