Chemoinformaics analysis of PROPIOPHENONE
Molecular Weight | 134.178 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 134.073 | nRing | 1 |
Solubility: LogS | -2.225 | nHRing | 0 |
Solubility: LogP | 2.288 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 22.4999 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.567 |
Synth | 1.316 |
Natural Product Likeliness | -0.463 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.293 |
MDCK | 0.0000275 |
BBB | 0.922 |
PPB | 0.785919 |
VDSS | 0.51 |
FU | 0.184764 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.582 |
CYP2c19-sub | 0.266 |
CYP2c9-inh | 0.249 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.213 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.253 |
CL | 7.158 |
T12 | 0.754 |
hERG | 0.037 |
Ames | 0.061 |
ROA | 0.583 |
SkinSen | 0.153 |
Carcinogencity | 0.282 |
EI | 0.981 |
Respiratory | 0.3 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.907329 |