Chemoinformaics analysis of S-Methyl-L-Cysteinsulfoxide
Molecular Weight | 151.187 | nRot | 3 |
Heavy Atom Molecular Weight | 142.115 | nRig | 1 |
Exact Molecular Weight | 151.03 | nRing | 0 |
Solubility: LogS | -0.899 | nHRing | 0 |
Solubility: LogP | -3.043 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 19.0871 |
nHD | 2 | BPOL | 13.8849 |
QED | 0.495 |
Synth | 4.768 |
Natural Product Likeliness | 0.65 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.952 |
HIA | 0.013 |
CACO-2 | -5.845 |
MDCK | 0.000772375 |
BBB | 0.311 |
PPB | 0.0783487 |
VDSS | 0.433 |
FU | 0.875512 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.507 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.032 |
CL | 4.29 |
T12 | 0.662 |
hERG | 0.013 |
Ames | 0.229 |
ROA | 0.066 |
SkinSen | 0.205 |
Carcinogencity | 0.82 |
EI | 0.092 |
Respiratory | 0.133 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.948917 |