Chemoinformaics analysis of 2,5-Dimethylthiophene
Molecular Weight | 112.197 | nRot | 0 |
Heavy Atom Molecular Weight | 104.133 | nRig | 5 |
Exact Molecular Weight | 112.035 | nRing | 1 |
Solubility: LogS | -2.838 | nHRing | 1 |
Solubility: LogP | 2.751 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
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 | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 18.2543 |
nHD | 0 | BPOL | 10.4857 |
QED | 0.483 |
Synth | 2.135 |
Natural Product Likeliness | -1.405 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.177 |
MDCK | 0.0000238 |
BBB | 0.833 |
PPB | 0.94375 |
VDSS | 2.034 |
FU | 0.0544679 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.813 |
CYP2c9-inh | 0.297 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.694 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.119 |
CYP3a4-sub | 0.493 |
CL | 9.957 |
T12 | 0.288 |
hERG | 0.013 |
Ames | 0.025 |
ROA | 0.045 |
SkinSen | 0.272 |
Carcinogencity | 0.529 |
EI | 0.995 |
Respiratory | 0.9 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.935575 |