Chemoinformaics analysis of 1,3-Dithiane
Molecular Weight | 120.242 | nRot | 0 |
Heavy Atom Molecular Weight | 112.178 | nRig | 6 |
Exact Molecular Weight | 120.007 | nRing | 1 |
Solubility: LogS | -1.672 | nHRing | 1 |
Solubility: LogP | 1.79 | No. of Aliphatic Rings | 1 |
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 | 1 |
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 | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
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 | 0.478 |
Synth | 3.877 |
Natural Product Likeliness | -0.635 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.082 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -5.19 |
MDCK | 0.0000126 |
BBB | 0.912 |
PPB | 0.578787 |
VDSS | 1.254 |
FU | 0.364985 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.76 |
CYP2c19-inh | 0.248 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.762 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.485 |
CL | 11.319 |
T12 | 0.896 |
hERG | 0.019 |
Ames | 0.9 |
ROA | 0.071 |
SkinSen | 0.948 |
Carcinogencity | 0.215 |
EI | 0.995 |
Respiratory | 0.226 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.949861 |