Chemoinformaics analysis of 2-Ethylthiophene
Molecular Weight | 112.197 | nRot | 1 |
Heavy Atom Molecular Weight | 104.133 | nRig | 5 |
Exact Molecular Weight | 112.035 | nRing | 1 |
Solubility: LogS | -2.736 | nHRing | 1 |
Solubility: LogP | 2.756 | 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 | 0.523 |
Synth | 1.959 |
Natural Product Likeliness | -2.729 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.003 |
MDCK | 0.0000741 |
BBB | 0.74 |
PPB | 0.914485 |
VDSS | 3.151 |
FU | 0.104146 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.927 |
CYP2c19-inh | 0.808 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.457 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.761 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.4 |
CL | 8.717 |
T12 | 0.433 |
hERG | 0.038 |
Ames | 0.022 |
ROA | 0.034 |
SkinSen | 0.438 |
Carcinogencity | 0.125 |
EI | 0.995 |
Respiratory | 0.352 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.935575 |