Chemoinformaics analysis of 3-Vinyl-4H-1,2-dithiin
Molecular Weight | 144.264 | nRot | 1 |
Heavy Atom Molecular Weight | 136.2 | nRig | 30 |
Exact Molecular Weight | 144.007 | nRing | 1 |
Solubility: LogS | -2.515 | nHRing | 1 |
Solubility: LogP | -1.343 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | 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 | 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 | 2 | APOL | 21.1543 |
nHD | 0 | BPOL | 10.4857 |
QED | 0.124 |
Synth | 4.826 |
Natural Product Likeliness | 1.489 |
NR-PPAR-gamma | 0.868 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.984 |
HIA | 0.94 |
CACO-2 | -6.455 |
MDCK | 0.0000979 |
BBB | 0.296 |
PPB | 0.700801 |
VDSS | 0.631 |
FU | 0.240393 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.175 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.002 |
CL | 1.297 |
T12 | 0.497 |
hERG | 0.093 |
Ames | 0.438 |
ROA | 0.073 |
SkinSen | 0.026 |
Carcinogencity | 0.113 |
EI | 0.004 |
Respiratory | 0.007 |
NR-Aromatase | 0.913 |
Antiviral | No |
Prediction | 0.941861 |