Chemoinformaics analysis of Benzyl 2-methoxybenzoate
Molecular Weight | 242.274 | nRot | 4 |
Heavy Atom Molecular Weight | 228.162 | nRig | 13 |
Exact Molecular Weight | 242.094 | nRing | 2 |
Solubility: LogS | -3.521 | nHRing | 0 |
Solubility: LogP | 3.174 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 36.7911 |
nHD | 0 | BPOL | 18.3849 |
QED | 0.773 |
Synth | 1.375 |
Natural Product Likeliness | -0.528 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.572 |
MDCK | 0.0000311 |
BBB | 0.345 |
PPB | 0.964688 |
VDSS | 0.951 |
FU | 0.0364088 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.843 |
CYP2c19-inh | 0.973 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.832 |
CYP2c9-sub | 0.435 |
CYP2d6-inh | 0.284 |
CYP2d6-sub | 0.357 |
CYP3a4-inh | 0.235 |
CYP3a4-sub | 0.363 |
CL | 11.958 |
T12 | 0.793 |
hERG | 0.166 |
Ames | 0.04 |
ROA | 0.007 |
SkinSen | 0.452 |
Carcinogencity | 0.612 |
EI | 0.974 |
Respiratory | 0.035 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.691181 |