Chemoinformaics analysis of Ethyl 2-mercaptopropionate
Molecular Weight | 134.2 | nRot | 2 |
Heavy Atom Molecular Weight | 124.12 | nRig | 1 |
Exact Molecular Weight | 134.04 | nRing | 0 |
Solubility: LogS | -1.246 | nHRing | 0 |
Solubility: LogP | 1.406 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 19.5219 |
nHD | 1 | BPOL | 15.0961 |
QED | 0.448 |
Synth | 2.96 |
Natural Product Likeliness | -0.358 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.427 |
MDCK | 0.000198748 |
BBB | 0.874 |
PPB | 0.646169 |
VDSS | 1.126 |
FU | 0.53067 |
CYP1A2-inh | 0.664 |
CYP1A2-sub | 0.607 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.184 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.28 |
CL | 8.351 |
T12 | 0.682 |
hERG | 0.011 |
Ames | 0.026 |
ROA | 0.03 |
SkinSen | 0.169 |
Carcinogencity | 0.195 |
EI | 0.509 |
Respiratory | 0.049 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.965692 |