Chemoinformaics analysis of 4-Methyldibenzofuran
Molecular Weight | 182.222 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 15 |
Exact Molecular Weight | 182.073 | nRing | 3 |
Solubility: LogS | -5.622 | nHRing | 1 |
Solubility: LogP | 4.305 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 2 |
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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 1 | No. of Arom Bond | 15 |
nHA | 1 | APOL | 29.1799 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.514 |
Synth | 1.704 |
Natural Product Likeliness | -0.252 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.947 |
HIA | 0.003 |
CACO-2 | -4.685 |
MDCK | 0.0000229 |
BBB | 0.176 |
PPB | 0.961157 |
VDSS | 0.836 |
FU | 0.0408638 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.887 |
CYP2c19-sub | 0.352 |
CYP2c9-inh | 0.546 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.59 |
CYP2d6-sub | 0.921 |
CYP3a4-inh | 0.53 |
CYP3a4-sub | 0.256 |
CL | 9.319 |
T12 | 0.166 |
hERG | 0.005 |
Ames | 0.546 |
ROA | 0.15 |
SkinSen | 0.61 |
Carcinogencity | 0.861 |
EI | 0.97 |
Respiratory | 0.512 |
NR-Aromatase | 0.226 |
Antiviral | No |
Prediction | 0.606617 |