Chemoinformaics analysis of DIMETHYL-DISULFIDE
Molecular Weight | 94.204 | nRot | 1 |
Heavy Atom Molecular Weight | 88.156 | nRig | 0 |
Exact Molecular Weight | 93.9911 | nRing | 0 |
Solubility: LogS | -2.863 | nHRing | 0 |
Solubility: LogP | 1.381 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 13.1408 |
nHD | 0 | BPOL | 8.47924 |
QED | 0.453 |
Synth | 3.583 |
Natural Product Likeliness | 0.313 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.01 |
CACO-2 | -4.396 |
MDCK | 0.0000245 |
BBB | 0.872 |
PPB | 0.420602 |
VDSS | 1.146 |
FU | 0.657574 |
CYP1A2-inh | 0.861 |
CYP1A2-sub | 0.886 |
CYP2c19-inh | 0.23 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.671 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.709 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.317 |
CL | 13.23 |
T12 | 0.663 |
hERG | 0.027 |
Ames | 0.018 |
ROA | 0.858 |
SkinSen | 0.935 |
Carcinogencity | 0.413 |
EI | 0.995 |
Respiratory | 0.972 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.982667 |