Chemoinformaics analysis of Phenethyl 2-furoate
Molecular Weight | 216.236 | nRot | 4 |
Heavy Atom Molecular Weight | 204.14 | nRig | 1 |
Exact Molecular Weight | 216.079 | nRing | 2 |
Solubility: LogS | -3.507 | nHRing | 1 |
Solubility: LogP | 5.007 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 32.1175 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.431 |
Synth | 1.748 |
Natural Product Likeliness | 0.515 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.25 |
MDCK | 0.0000347 |
BBB | 0.523 |
PPB | 0.966578 |
VDSS | 0.496 |
FU | 0.014059 |
CYP1A2-inh | 0.129 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.018 |
CL | 2.877 |
T12 | 0.757 |
hERG | 0.043 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.913 |
Carcinogencity | 0.093 |
EI | 0.98 |
Respiratory | 0.437 |
NR-Aromatase | 0.139 |
Antiviral | Yes |
Prediction | 0.632718 |