Chemoinformaics analysis of 4,7-Dimethylbenzofuran
Molecular Weight | 146.189 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 10 |
Exact Molecular Weight | 146.073 | nRing | 2 |
Solubility: LogS | -4.037 | nHRing | 1 |
Solubility: LogP | 3.529 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 24.1699 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.556 |
Synth | 2.139 |
Natural Product Likeliness | 0.477 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.956 |
HIA | 0.004 |
CACO-2 | -4.457 |
MDCK | 0.000032 |
BBB | 0.369 |
PPB | 0.946964 |
VDSS | 1.991 |
FU | 0.0725179 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.883 |
CYP2c19-sub | 0.394 |
CYP2c9-inh | 0.475 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.791 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.642 |
CYP3a4-sub | 0.399 |
CL | 12.846 |
T12 | 0.424 |
hERG | 0.009 |
Ames | 0.149 |
ROA | 0.112 |
SkinSen | 0.111 |
Carcinogencity | 0.877 |
EI | 0.983 |
Respiratory | 0.782 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.745935 |