Chemoinformaics analysis of 2-Propionylpyridine
Molecular Weight | 135.166 | nRot | 2 |
Heavy Atom Molecular Weight | 126.094 | nRig | 6 |
Exact Molecular Weight | 135.068 | nRing | 1 |
Solubility: LogS | -4.518 | nHRing | 1 |
Solubility: LogP | 4.65 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
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 | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.2631 |
nHD | 0 | BPOL | 11.0369 |
QED | 0.315 |
Synth | 4.231 |
Natural Product Likeliness | 2.77 |
NR-PPAR-gamma | 0.772 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.116 |
CACO-2 | -4.161 |
MDCK | 0.0000287 |
BBB | 0.032 |
PPB | 1.0036 |
VDSS | 1.893 |
FU | 0.0131609 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.853 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.513 |
CYP3a4-inh | 0.798 |
CYP3a4-sub | 0.165 |
CL | 6.073 |
T12 | 0.103 |
hERG | 0.001 |
Ames | 0.371 |
ROA | 0.924 |
SkinSen | 0.926 |
Carcinogencity | 0.386 |
EI | 0.965 |
Respiratory | 0.956 |
NR-Aromatase | 0.889 |
Antiviral | No |
Prediction | 0.893946 |