Chemoinformaics analysis of 2-ACETYL-PYRIDINE
Molecular Weight | 121.139 | nRot | 1 |
Heavy Atom Molecular Weight | 114.083 | nRig | 7 |
Exact Molecular Weight | 121.053 | nRing | 1 |
Solubility: LogS | -0.126 | nHRing | 1 |
Solubility: LogP | 0.567 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 18.2596 |
nHD | 0 | BPOL | 9.03045 |
QED | 0.524 |
Synth | 1.762 |
Natural Product Likeliness | -1.229 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.187 |
MDCK | 0.0000377 |
BBB | 0.852 |
PPB | 0.2906 |
VDSS | 1.105 |
FU | 0.686972 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.631 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.363 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.58 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.553 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.234 |
CL | 5.159 |
T12 | 0.605 |
hERG | 0.039 |
Ames | 0.064 |
ROA | 0.94 |
SkinSen | 0.321 |
Carcinogencity | 0.191 |
EI | 0.995 |
Respiratory | 0.762 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.901946 |