Chemoinformaics analysis of S,S-dioxide
Molecular Weight | 283.737 | nRot | 4 |
Heavy Atom Molecular Weight | 269.625 | nRig | 10 |
Exact Molecular Weight | 283.039 | nRing | 1 |
Solubility: LogS | -1.497 | nHRing | 1 |
Solubility: LogP | 0.363 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 34.2831 |
nHD | 1 | BPOL | 24.0869 |
QED | 0.461 |
Synth | 2.983 |
Natural Product Likeliness | -1.267 |
NR-PPAR-gamma | 0.413 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.882 |
CACO-2 | -5.892 |
MDCK | 0.0000109 |
BBB | 0.984 |
PPB | 0.52712 |
VDSS | 1.054 |
FU | 0.591791 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.441 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.38 |
CL | 8.186 |
T12 | 0.961 |
hERG | 0.031 |
Ames | 0.996 |
ROA | 0.959 |
SkinSen | 0.138 |
Carcinogencity | 0.986 |
EI | 0.017 |
Respiratory | 0.049 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.751627 |