Chemoinformaics analysis of Methyl pentyl tetrasulfide
Molecular Weight | 214.446 | nRot | 7 |
Heavy Atom Molecular Weight | 200.334 | nRig | 0 |
Exact Molecular Weight | 213.998 | nRing | 0 |
Solubility: LogS | -5.529 | nHRing | 0 |
Solubility: LogP | 3.165 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 4 | APOL | 30.9551 |
nHD | 0 | BPOL | 16.5049 |
QED | 0.452 |
Synth | 3.349 |
Natural Product Likeliness | 1.354 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.686 |
MDCK | 0.0000276 |
BBB | 0.837 |
PPB | 0.621695 |
VDSS | 1.143 |
FU | 0.188322 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.987 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.887 |
CYP2c9-sub | 0.827 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.474 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.227 |
CL | 10.233 |
T12 | 0.072 |
hERG | 0.339 |
Ames | 0.6 |
ROA | 0.805 |
SkinSen | 0.963 |
Carcinogencity | 0.234 |
EI | 0.994 |
Respiratory | 0.986 |
NR-Aromatase | 0.217 |
Antiviral | No |
Prediction | 0.964027 |