Chemoinformaics analysis of DIMETHYL TRISULFIDE
Molecular Weight | 126.271 | nRot | 2 |
Heavy Atom Molecular Weight | 120.223 | nRig | 0 |
Exact Molecular Weight | 125.963 | nRing | 0 |
Solubility: LogS | -4.023 | nHRing | 0 |
Solubility: LogP | 1.031 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 16.0408 |
nHD | 0 | BPOL | 8.47924 |
QED | 0.521 |
Synth | 4.398 |
Natural Product Likeliness | 1.12 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.015 |
CACO-2 | -4.558 |
MDCK | 0.0000221 |
BBB | 0.531 |
PPB | 0.341075 |
VDSS | 1.063 |
FU | 0.589971 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.92 |
CYP2c19-inh | 0.912 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.718 |
CYP2c9-sub | 0.657 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.671 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.314 |
CL | 11.516 |
T12 | 0.315 |
hERG | 0.148 |
Ames | 0.211 |
ROA | 0.965 |
SkinSen | 0.95 |
Carcinogencity | 0.229 |
EI | 0.996 |
Respiratory | 0.986 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.99 |