Chemoinformaics analysis of Benthamic acid methyl ester
Molecular Weight | 486.737 | nRot | 1 |
Heavy Atom Molecular Weight | 436.337 | nRig | 27 |
Exact Molecular Weight | 486.371 | nRing | 5 |
Solubility: LogS | -4.655 | nHRing | 0 |
Solubility: LogP | 5.709 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 88.3176 |
nHD | 2 | BPOL | 52.7644 |
QED | 0.337 |
Synth | 4.885 |
Natural Product Likeliness | 3.186 |
NR-PPAR-gamma | 0.369 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.906 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.935 |
MDCK | 0.0000172 |
BBB | 0.831 |
PPB | 0.963828 |
VDSS | 1.218 |
FU | 0.0306848 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.568 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.698 |
CYP3a4-inh | 0.364 |
CYP3a4-sub | 0.663 |
CL | 14.048 |
T12 | 0.013 |
hERG | 0.002 |
Ames | 0.034 |
ROA | 0.226 |
SkinSen | 0.011 |
Carcinogencity | 0.021 |
EI | 0.185 |
Respiratory | 0.982 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.587515 |