Chemoinformaics analysis of METHYL 3-PHENYLPROPIONATE
Molecular Weight | 164.204 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -2.41 | nHRing | 0 |
Solubility: LogP | 2.244 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 26.3055 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.637 |
Synth | 1.309 |
Natural Product Likeliness | -0.043 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.401 |
MDCK | 0.0000372 |
BBB | 0.972 |
PPB | 0.663751 |
VDSS | 1.008 |
FU | 0.193182 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.885 |
CYP2c19-sub | 0.516 |
CYP2c9-inh | 0.273 |
CYP2c9-sub | 0.421 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.384 |
CL | 10.887 |
T12 | 0.875 |
hERG | 0.081 |
Ames | 0.019 |
ROA | 0.02 |
SkinSen | 0.878 |
Carcinogencity | 0.459 |
EI | 0.972 |
Respiratory | 0.057 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.901862 |