Chemoinformaics analysis of N-PROPYLSULPHINOTHIOIC-ACID-S-N-PROPYLESTER
Molecular Weight | 228.376 | nRot | 12 |
Heavy Atom Molecular Weight | 200.152 | nRig | 1 |
Exact Molecular Weight | 228.209 | nRing | 0 |
Solubility: LogS | -4.378 | nHRing | 0 |
Solubility: LogP | 5.82 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 1 | APOL | 43.6542 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.488 |
Synth | 1.637 |
Natural Product Likeliness | 0.433 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.96 |
MDCK | 0.0000278 |
BBB | 0.163 |
PPB | 0.982013 |
VDSS | 0.416 |
FU | 0.0127862 |
CYP1A2-inh | 0.256 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.213 |
CYP2c9-inh | 0.249 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.024 |
CL | 2.303 |
T12 | 0.718 |
hERG | 0.04 |
Ames | 0.006 |
ROA | 0.037 |
SkinSen | 0.807 |
Carcinogencity | 0.078 |
EI | 0.983 |
Respiratory | 0.848 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.779057 |