Chemoinformaics analysis of 5-METHOXY-1,7-DIPHENYLHEPTAN-3-ONE
Molecular Weight | 296.41 | nRot | 9 |
Heavy Atom Molecular Weight | 272.218 | nRig | 13 |
Exact Molecular Weight | 296.178 | nRing | 2 |
Solubility: LogS | -3.354 | nHRing | 0 |
Solubility: LogP | 3.322 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 51.007 |
nHD | 0 | BPOL | 26.681 |
QED | 0.692 |
Synth | 2.353 |
Natural Product Likeliness | 1.119 |
NR-PPAR-gamma | 0.856 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.406 |
HIA | 0.003 |
CACO-2 | -4.615 |
MDCK | 0.0000188 |
BBB | 0.807 |
PPB | 0.96185 |
VDSS | 0.751 |
FU | 0.0131438 |
CYP1A2-inh | 0.343 |
CYP1A2-sub | 0.594 |
CYP2c19-inh | 0.7 |
CYP2c19-sub | 0.117 |
CYP2c9-inh | 0.574 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.622 |
CL | 10.759 |
T12 | 0.753 |
hERG | 0.5 |
Ames | 0.095 |
ROA | 0.035 |
SkinSen | 0.705 |
Carcinogencity | 0.267 |
EI | 0.765 |
Respiratory | 0.052 |
NR-Aromatase | 0.048 |
Antiviral | No |
Prediction | 0.637844 |