Chemoinformaics analysis of S-Methyl methanesulfinothioate
Molecular Weight | 110.203 | nRot | 1 |
Heavy Atom Molecular Weight | 104.155 | nRig | 0 |
Exact Molecular Weight | 109.986 | nRing | 0 |
Solubility: LogS | -0.318 | nHRing | 0 |
Solubility: LogP | 0.414 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | 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 | 13.9428 |
nHD | 0 | BPOL | 10.5772 |
QED | 0.365 |
Synth | 5.595 |
Natural Product Likeliness | -0.263 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.935 |
HIA | 0.023 |
CACO-2 | -4.906 |
MDCK | 0.0000543 |
BBB | 0.933 |
PPB | 0.411047 |
VDSS | 1.022 |
FU | 0.683964 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.465 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.676 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.264 |
CL | 8.765 |
T12 | 0.767 |
hERG | 0.011 |
Ames | 0.451 |
ROA | 0.886 |
SkinSen | 0.793 |
Carcinogencity | 0.873 |
EI | 0.992 |
Respiratory | 0.955 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.99 |