Chemoinformaics analysis of Benzyl phenylacetate
Molecular Weight | 226.275 | nRot | 4 |
Heavy Atom Molecular Weight | 212.163 | nRig | 6 |
Exact Molecular Weight | 226.099 | nRing | 2 |
Solubility: LogS | -2.583 | nHRing | 0 |
Solubility: LogP | 2.692 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 35.9891 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.587 |
Synth | 3.46 |
Natural Product Likeliness | 1.872 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.928 |
MDCK | 0.0000519 |
BBB | 0.938 |
PPB | 0.805334 |
VDSS | 0.516 |
FU | 0.251738 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.113 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.442 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.251 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.062 |
CL | 5.752 |
T12 | 0.631 |
hERG | 0.002 |
Ames | 0.006 |
ROA | 0.053 |
SkinSen | 0.127 |
Carcinogencity | 0.438 |
EI | 0.988 |
Respiratory | 0.472 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.62682 |