Chemoinformaics analysis of 1,2-Dithiin
Molecular Weight | 116.21 | nRot | 0 |
Heavy Atom Molecular Weight | 112.178 | nRig | 24 |
Exact Molecular Weight | 115.975 | nRing | 1 |
Solubility: LogS | -3.882 | nHRing | 1 |
Solubility: LogP | -0.1 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | 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 | 4 | 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 | 15.1472 |
nHD | 0 | BPOL | 6.47283 |
QED | 0.229 |
Synth | 4.017 |
Natural Product Likeliness | 2.092 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.681 |
HIA | 0.793 |
CACO-2 | -6.248 |
MDCK | 0.0000151 |
BBB | 0.021 |
PPB | 0.88918 |
VDSS | 0.871 |
FU | 0.114532 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.13 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.009 |
CL | 3.833 |
T12 | 0.795 |
hERG | 0.034 |
Ames | 0.845 |
ROA | 0.053 |
SkinSen | 0.172 |
Carcinogencity | 0.198 |
EI | 0.04 |
Respiratory | 0.028 |
NR-Aromatase | 0.919 |
Antiviral | No |
Prediction | 0.923361 |