Chemoinformaics analysis of Moretenone
Molecular Weight | 424.713 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 27 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -6.546 | nHRing | 0 |
Solubility: LogP | 7.01 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.387 |
Synth | 4.604 |
Natural Product Likeliness | 2.581 |
NR-PPAR-gamma | 0.072 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.335 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.076 |
MDCK | 0.00000748 |
BBB | 0.455 |
PPB | 0.985488 |
VDSS | 1.552 |
FU | 0.0233277 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.656 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.98 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.711 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.177 |
CYP3a4-sub | 0.566 |
CL | 19.214 |
T12 | 0.034 |
hERG | 0.01 |
Ames | 0.01 |
ROA | 0.14 |
SkinSen | 0.043 |
Carcinogencity | 0.028 |
EI | 0.388 |
Respiratory | 0.959 |
NR-Aromatase | 0.482 |
Antiviral | No |
Prediction | 0.614707 |