Chemoinformaics analysis of Acetoacetanilide
Molecular Weight | 177.203 | nRot | 3 |
Heavy Atom Molecular Weight | 166.115 | nRig | 8 |
Exact Molecular Weight | 177.079 | nRing | 1 |
Solubility: LogS | -1.693 | nHRing | 0 |
Solubility: LogP | 0.831 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 26.7387 |
nHD | 1 | BPOL | 13.3413 |
QED | 0.713 |
Synth | 1.497 |
Natural Product Likeliness | -1.023 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.645 |
HIA | 0.008 |
CACO-2 | -4.519 |
MDCK | 0.0000431 |
BBB | 0.976 |
PPB | 0.356823 |
VDSS | 0.702 |
FU | 0.563938 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.295 |
CYP2c19-inh | 0.289 |
CYP2c19-sub | 0.691 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.334 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.396 |
CL | 10.47 |
T12 | 0.867 |
hERG | 0.153 |
Ames | 0.112 |
ROA | 0.052 |
SkinSen | 0.93 |
Carcinogencity | 0.056 |
EI | 0.932 |
Respiratory | 0.756 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.89488 |