Chemoinformaics analysis of 2-Butylmethyl-Disulfide
Molecular Weight | 136.285 | nRot | 4 |
Heavy Atom Molecular Weight | 124.189 | nRig | 0 |
Exact Molecular Weight | 136.038 | nRing | 0 |
Solubility: LogS | -3.888 | nHRing | 0 |
Solubility: LogP | 2.879 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.1515 |
nHD | 0 | BPOL | 14.4985 |
QED | 0.43 |
Synth | 2.854 |
Natural Product Likeliness | 0.425 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.005 |
CACO-2 | -4.299 |
MDCK | 0.0000289 |
BBB | 0.888 |
PPB | 0.705843 |
VDSS | 1.269 |
FU | 0.294443 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.629 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.244 |
CL | 13.421 |
T12 | 0.398 |
hERG | 0.056 |
Ames | 0.11 |
ROA | 0.131 |
SkinSen | 0.93 |
Carcinogencity | 0.488 |
EI | 0.994 |
Respiratory | 0.887 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.947833 |