Chemoinformaics analysis of methyl sulfide
Molecular Weight | 62.137 | nRot | 0 |
Heavy Atom Molecular Weight | 56.089 | nRig | 0 |
Exact Molecular Weight | 62.019 | nRing | 0 |
Solubility: LogS | -0.702 | nHRing | 0 |
Solubility: LogP | 0.775 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 3 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | APOL | 10.2408 |
nHD | 0 | BPOL | 8.47924 |
QED | 0.403 |
Synth | 2.63 |
Natural Product Likeliness | -0.573 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.01 |
CACO-2 | -4.382 |
MDCK | 0.0000247 |
BBB | 0.952 |
PPB | 0.409064 |
VDSS | 1.189 |
FU | 0.750785 |
CYP1A2-inh | 0.733 |
CYP1A2-sub | 0.889 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.173 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.532 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.36 |
CL | 9.768 |
T12 | 0.749 |
hERG | 0.011 |
Ames | 0.004 |
ROA | 0.009 |
SkinSen | 0.547 |
Carcinogencity | 0.807 |
EI | 0.996 |
Respiratory | 0.078 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.948793 |