Chemoinformaics analysis of Phenethyl phenylacetate
Molecular Weight | 240.302 | nRot | 5 |
Heavy Atom Molecular Weight | 224.174 | nRig | 13 |
Exact Molecular Weight | 240.115 | nRing | 2 |
Solubility: LogS | -4.307 | nHRing | 0 |
Solubility: LogP | 3.58 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | 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 | 16 | 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 | 38.9927 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.751 |
Synth | 1.453 |
Natural Product Likeliness | -0.233 |
NR-PPAR-gamma | 0.801 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.582 |
MDCK | 0.0000421 |
BBB | 0.645 |
PPB | 0.962452 |
VDSS | 0.743 |
FU | 0.0341616 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.977 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.921 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.474 |
CYP3a4-sub | 0.522 |
CL | 14.019 |
T12 | 0.827 |
hERG | 0.167 |
Ames | 0.29 |
ROA | 0.028 |
SkinSen | 0.845 |
Carcinogencity | 0.581 |
EI | 0.944 |
Respiratory | 0.029 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.581505 |