Chemoinformaics analysis of acetaminophen
Molecular Weight | 151.165 | nRot | 1 |
Heavy Atom Molecular Weight | 142.093 | nRig | 7 |
Exact Molecular Weight | 151.063 | nRing | 1 |
Solubility: LogS | -1.454 | nHRing | 0 |
Solubility: LogP | 0.608 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 22.0651 |
nHD | 2 | BPOL | 10.4669 |
QED | 0.595 |
Synth | 1.407 |
Natural Product Likeliness | -0.642 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.461 |
HIA | 0.009 |
CACO-2 | -4.482 |
MDCK | 0.00000914 |
BBB | 0.83 |
PPB | 0.148629 |
VDSS | 0.923 |
FU | 0.705448 |
CYP1A2-inh | 0.29 |
CYP1A2-sub | 0.72 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.26 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.856 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.67 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.373 |
CL | 8.547 |
T12 | 0.907 |
hERG | 0.02 |
Ames | 0.321 |
ROA | 0.043 |
SkinSen | 0.593 |
Carcinogencity | 0.624 |
EI | 0.838 |
Respiratory | 0.039 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.862355 |