Chemoinformaics analysis of Benzyl methyl ether
Molecular Weight | 122.167 | nRot | 2 |
Heavy Atom Molecular Weight | 112.087 | nRig | 6 |
Exact Molecular Weight | 122.073 | nRing | 1 |
Solubility: LogS | -1.672 | nHRing | 0 |
Solubility: LogP | 1.773 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 20.8299 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.581 |
Synth | 1.173 |
Natural Product Likeliness | -0.498 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.018 |
HIA | 0.003 |
CACO-2 | -4.079 |
MDCK | 0.0000441 |
BBB | 0.897 |
PPB | 0.519844 |
VDSS | 3.083 |
FU | 0.339923 |
CYP1A2-inh | 0.559 |
CYP1A2-sub | 0.592 |
CYP2c19-inh | 0.285 |
CYP2c19-sub | 0.472 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.246 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.372 |
CL | 7.952 |
T12 | 0.738 |
hERG | 0.064 |
Ames | 0.06 |
ROA | 0.054 |
SkinSen | 0.549 |
Carcinogencity | 0.461 |
EI | 0.99 |
Respiratory | 0.03 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.913905 |