Chemoinformaics analysis of S-Propyl thioacetate
Molecular Weight | 118.201 | nRot | 2 |
Heavy Atom Molecular Weight | 108.121 | nRig | 10 |
Exact Molecular Weight | 118.045 | nRing | 0 |
Solubility: LogS | -3.806 | nHRing | 0 |
Solubility: LogP | 4.292 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 18.7199 |
nHD | 0 | BPOL | 13.3601 |
QED | 0.797 |
Synth | 3.282 |
Natural Product Likeliness | 1.27 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.01 |
HIA | 0.005 |
CACO-2 | -4.687 |
MDCK | 0.0000294 |
BBB | 0.381 |
PPB | 0.981346 |
VDSS | 3.956 |
FU | 0.0232971 |
CYP1A2-inh | 0.816 |
CYP1A2-sub | 0.836 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.62 |
CYP2c9-inh | 0.265 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.126 |
CL | 7.224 |
T12 | 0.674 |
hERG | 0.012 |
Ames | 0.073 |
ROA | 0.38 |
SkinSen | 0.848 |
Carcinogencity | 0.838 |
EI | 0.089 |
Respiratory | 0.935 |
NR-Aromatase | 0.835 |
Antiviral | No |
Prediction | 0.943276 |