Chemoinformaics analysis of 1-(2,4,5-TRIMETHOXYPHENYL)PROPAN-1-ONE
Molecular Weight | 224.256 | nRot | 5 |
Heavy Atom Molecular Weight | 208.128 | nRig | 5 |
Exact Molecular Weight | 224.105 | nRing | 1 |
Solubility: LogS | -3.796 | nHRing | 0 |
Solubility: LogP | 4.129 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 33.9167 |
nHD | 0 | BPOL | 22.1273 |
QED | 0.298 |
Synth | 4.453 |
Natural Product Likeliness | 2.359 |
NR-PPAR-gamma | 0.765 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.586 |
CACO-2 | -4.414 |
MDCK | 0.0000263 |
BBB | 0.057 |
PPB | 1.00295 |
VDSS | 2.011 |
FU | 0.0152847 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.793 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.397 |
CYP3a4-inh | 0.478 |
CYP3a4-sub | 0.092 |
CL | 8.74 |
T12 | 0.201 |
hERG | 0.004 |
Ames | 0.467 |
ROA | 0.883 |
SkinSen | 0.891 |
Carcinogencity | 0.43 |
EI | 0.365 |
Respiratory | 0.976 |
NR-Aromatase | 0.937 |
Antiviral | No |
Prediction | 0.632663 |