Chemoinformaics analysis of Pyridinethione
Molecular Weight | 111.169 | nRot | 0 |
Heavy Atom Molecular Weight | 106.129 | nRig | 7 |
Exact Molecular Weight | 111.014 | nRing | 1 |
Solubility: LogS | -1.601 | nHRing | 1 |
Solubility: LogP | 0.935 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 15.684 |
nHD | 1 | BPOL | 6.81603 |
QED | 0.504 |
Synth | 2.962 |
Natural Product Likeliness | -0.777 |
NR-PPAR-gamma | 0.526 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.264 |
MDCK | 0.0000339 |
BBB | 0.945 |
PPB | 0.375372 |
VDSS | 0.982 |
FU | 0.621552 |
CYP1A2-inh | 0.744 |
CYP1A2-sub | 0.434 |
CYP2c19-inh | 0.2 |
CYP2c19-sub | 0.243 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.659 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.187 |
CL | 8.587 |
T12 | 0.917 |
hERG | 0.013 |
Ames | 0.205 |
ROA | 0.979 |
SkinSen | 0.452 |
Carcinogencity | 0.19 |
EI | 0.99 |
Respiratory | 0.967 |
NR-Aromatase | 0.755 |
Antiviral | No |
Prediction | 0.861627 |