Chemoinformaics analysis of 2-METHYLBENZOFURAN
Molecular Weight | 132.162 | nRot | 0 |
Heavy Atom Molecular Weight | 124.098 | nRig | 10 |
Exact Molecular Weight | 132.058 | nRing | 2 |
Solubility: LogS | -3.35 | nHRing | 1 |
Solubility: LogP | 3.092 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 9 | 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 | 21.1663 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.537 |
Synth | 1.721 |
Natural Product Likeliness | 0.05 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.788 |
HIA | 0.003 |
CACO-2 | -4.461 |
MDCK | 0.0000182 |
BBB | 0.363 |
PPB | 0.921892 |
VDSS | 1.23 |
FU | 0.0883992 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.867 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.128 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.438 |
CL | 10.315 |
T12 | 0.598 |
hERG | 0.03 |
Ames | 0.508 |
ROA | 0.195 |
SkinSen | 0.197 |
Carcinogencity | 0.865 |
EI | 0.992 |
Respiratory | 0.035 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.849133 |