Chemoinformaics analysis of Phenyl ethyl 2-methylbutanoate
Molecular Weight | 538.325 | nRot | 7 |
Heavy Atom Molecular Weight | 520.181 | nRig | 7 |
Exact Molecular Weight | 538.101 | nRing | 1 |
Solubility: LogS | -5.073 | nHRing | 0 |
Solubility: LogP | 5.459 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 53.6243 |
nHD | 2 | BPOL | 34.0177 |
QED | 0.359 |
Synth | 3.606 |
Natural Product Likeliness | 0.003 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.323 |
Pgp-sub | 0.018 |
HIA | 0.004 |
CACO-2 | -4.51 |
MDCK | 0.000014 |
BBB | 0.967 |
PPB | 0.955537 |
VDSS | 3.351 |
FU | 0.0105123 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.142 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.218 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.863 |
CL | 5.531 |
T12 | 0.258 |
hERG | 0.029 |
Ames | 0.019 |
ROA | 0.283 |
SkinSen | 0.034 |
Carcinogencity | 0.414 |
EI | 0.019 |
Respiratory | 0.949 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.570698 |