Chemoinformaics analysis of [(E)-4-THIOPHEN-2-YLBUT-1-EN-3-YNYL] ACETATE
Molecular Weight | 192.239 | nRot | 1 |
Heavy Atom Molecular Weight | 184.175 | nRig | 11 |
Exact Molecular Weight | 192.025 | nRing | 1 |
Solubility: LogS | -2.422 | nHRing | 1 |
Solubility: LogP | 2.879 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 26.5383 |
nHD | 0 | BPOL | 13.0897 |
QED | 0.573 |
Synth | 1.624 |
Natural Product Likeliness | -1.087 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.017 |
HIA | 0.004 |
CACO-2 | -4.614 |
MDCK | 0.0000245 |
BBB | 0.968 |
PPB | 0.917491 |
VDSS | 0.695 |
FU | 0.0751289 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.404 |
CYP2c19-sub | 0.724 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.67 |
CYP2d6-inh | 0.76 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.318 |
CYP3a4-sub | 0.434 |
CL | 4.521 |
T12 | 0.403 |
hERG | 0.071 |
Ames | 0.886 |
ROA | 0.487 |
SkinSen | 0.351 |
Carcinogencity | 0.816 |
EI | 0.99 |
Respiratory | 0.946 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.868276 |