Chemoinformaics analysis of METHYL-BENZOATE
Molecular Weight | 136.15 | nRot | 1 |
Heavy Atom Molecular Weight | 128.086 | nRig | 7 |
Exact Molecular Weight | 136.052 | nRing | 1 |
Solubility: LogS | -2.236 | nHRing | 0 |
Solubility: LogP | 2.215 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 20.2983 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.546 |
Synth | 1.092 |
Natural Product Likeliness | -0.344 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.281 |
MDCK | 0.0000326 |
BBB | 0.749 |
PPB | 0.857993 |
VDSS | 1.465 |
FU | 0.11788 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.819 |
CYP2c19-inh | 0.741 |
CYP2c19-sub | 0.476 |
CYP2c9-inh | 0.178 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.313 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.246 |
CL | 10.228 |
T12 | 0.863 |
hERG | 0.067 |
Ames | 0.01 |
ROA | 0.01 |
SkinSen | 0.499 |
Carcinogencity | 0.06 |
EI | 0.992 |
Respiratory | 0.089 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.892946 |