Chemoinformaics analysis of (E)-Ethylene, 1,2-bis(methylthio)-
Molecular Weight | 120.242 | nRot | 2 |
Heavy Atom Molecular Weight | 112.178 | nRig | 1 |
Exact Molecular Weight | 120.007 | nRing | 0 |
Solubility: LogS | -2.063 | nHRing | 0 |
Solubility: LogP | 2.435 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 17.8143 |
nHD | 0 | BPOL | 12.9457 |
QED | 0.548 |
Synth | 4.469 |
Natural Product Likeliness | 0.831 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.733 |
MDCK | 0.0000126 |
BBB | 0.721 |
PPB | 0.720609 |
VDSS | 1.33 |
FU | 0.303117 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.766 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.637 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.798 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.327 |
CL | 11.521 |
T12 | 0.857 |
hERG | 0.002 |
Ames | 0.008 |
ROA | 0.191 |
SkinSen | 0.924 |
Carcinogencity | 0.17 |
EI | 0.996 |
Respiratory | 0.789 |
NR-Aromatase | 0.438 |
Antiviral | No |
Prediction | 0.984927 |