Chemoinformaics analysis of M-TOLYL ACETATE
Molecular Weight | 150.177 | nRot | 1 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -2.057 | nHRing | 0 |
Solubility: LogP | 2.052 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 9 | 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 | 23.3019 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.451 |
Synth | 1.521 |
Natural Product Likeliness | -0.49 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.395 |
MDCK | 0.0000293 |
BBB | 0.993 |
PPB | 0.682845 |
VDSS | 0.499 |
FU | 0.465558 |
CYP1A2-inh | 0.898 |
CYP1A2-sub | 0.306 |
CYP2c19-inh | 0.583 |
CYP2c19-sub | 0.676 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.728 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.614 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.297 |
CL | 5.297 |
T12 | 0.822 |
hERG | 0.014 |
Ames | 0.03 |
ROA | 0.025 |
SkinSen | 0.863 |
Carcinogencity | 0.695 |
EI | 0.993 |
Respiratory | 0.194 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.884349 |