Chemoinformaics analysis of Thiophene, 2,3,4-trimethyl-
Molecular Weight | 126.224 | nRot | 0 |
Heavy Atom Molecular Weight | 116.144 | nRig | 5 |
Exact Molecular Weight | 126.05 | nRing | 1 |
Solubility: LogS | -3.612 | nHRing | 1 |
Solubility: LogP | 3.46 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 21.2579 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.501 |
Synth | 2.564 |
Natural Product Likeliness | -1.2 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.418 |
MDCK | 0.0000214 |
BBB | 0.945 |
PPB | 0.849966 |
VDSS | 1.162 |
FU | 0.195662 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.912 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.733 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.481 |
CL | 11.516 |
T12 | 0.269 |
hERG | 0.006 |
Ames | 0.059 |
ROA | 0.019 |
SkinSen | 0.375 |
Carcinogencity | 0.367 |
EI | 0.997 |
Respiratory | 0.132 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.929743 |