Chemoinformaics analysis of p-Tolyl acetate
Molecular Weight | 150.177 | nRot | 1 |
Heavy Atom Molecular Weight | 140.097 | nRig | 34 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -3.108 | nHRing | 0 |
Solubility: LogP | 4.643 | 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 | 0.224 |
Synth | 3.65 |
Natural Product Likeliness | 0.522 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -5.591 |
MDCK | 0.0000147 |
BBB | 0.218 |
PPB | 0.916696 |
VDSS | 1.293 |
FU | 0.0731643 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.547 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.97 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.951 |
CL | 12.44 |
T12 | 0.594 |
hERG | 0.972 |
Ames | 0.091 |
ROA | 0.168 |
SkinSen | 0.916 |
Carcinogencity | 0.036 |
EI | 0.004 |
Respiratory | 0.406 |
NR-Aromatase | 0.527 |
Antiviral | No |
Prediction | 0.873349 |