Chemoinformaics analysis of 2-Acetylfuran
Molecular Weight | 110.112 | nRot | 1 |
Heavy Atom Molecular Weight | 104.064 | nRig | 6 |
Exact Molecular Weight | 110.037 | nRing | 1 |
Solubility: LogS | -0.973 | nHRing | 1 |
Solubility: LogP | 0.901 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | 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 | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 15.6248 |
nHD | 0 | BPOL | 8.62324 |
QED | 0.512 |
Synth | 2.11 |
Natural Product Likeliness | -0.543 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.021 |
HIA | 0.005 |
CACO-2 | -4.383 |
MDCK | 0.0000293 |
BBB | 0.416 |
PPB | 0.824537 |
VDSS | 1.43 |
FU | 0.391407 |
CYP1A2-inh | 0.94 |
CYP1A2-sub | 0.684 |
CYP2c19-inh | 0.523 |
CYP2c19-sub | 0.182 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.233 |
CL | 8.051 |
T12 | 0.844 |
hERG | 0.087 |
Ames | 0.35 |
ROA | 0.951 |
SkinSen | 0.118 |
Carcinogencity | 0.887 |
EI | 0.994 |
Respiratory | 0.923 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.912853 |