Chemoinformaics analysis of Benzyl ethyl ether
Molecular Weight | 136.194 | nRot | 3 |
Heavy Atom Molecular Weight | 124.098 | nRig | 6 |
Exact Molecular Weight | 136.089 | nRing | 1 |
Solubility: LogS | -2.318 | nHRing | 0 |
Solubility: LogP | 2.227 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.8335 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.619 |
Synth | 1.286 |
Natural Product Likeliness | -0.704 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.123 |
MDCK | 0.0000475 |
BBB | 0.806 |
PPB | 0.745824 |
VDSS | 2.36 |
FU | 0.19357 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.486 |
CYP2c19-inh | 0.496 |
CYP2c19-sub | 0.396 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.333 |
CL | 9.95 |
T12 | 0.727 |
hERG | 0.064 |
Ames | 0.043 |
ROA | 0.034 |
SkinSen | 0.407 |
Carcinogencity | 0.427 |
EI | 0.987 |
Respiratory | 0.026 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.925446 |