Chemoinformaics analysis of (6,7-DIMETHOXY-3,4-DIHYDRO-2H-CHROMEN-4-YL)-[(2R)-4-HYDROXY-2-PROP-1-EN-2-YL-2,3-DIHYDRO-1-BENZOFURAN-5-YL]METHANONE
Molecular Weight | 396.439 | nRot | 5 |
Heavy Atom Molecular Weight | 372.247 | nRig | 0 |
Exact Molecular Weight | 396.157 | nRing | 4 |
Solubility: LogS | -6.631 | nHRing | 2 |
Solubility: LogP | 7.239 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 59.225 |
nHD | 1 | BPOL | 31.889 |
QED | 0.364 |
Synth | 1.521 |
Natural Product Likeliness | 0.417 |
NR-PPAR-gamma | 0.304 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.777 |
MDCK | 0.0000141 |
BBB | 0.084 |
PPB | 0.974465 |
VDSS | 2.866 |
FU | 0.0158392 |
CYP1A2-inh | 0.308 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.334 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.038 |
CL | 5.542 |
T12 | 0.122 |
hERG | 0.252 |
Ames | 0.006 |
ROA | 0.019 |
SkinSen | 0.956 |
Carcinogencity | 0.04 |
EI | 0.929 |
Respiratory | 0.505 |
NR-Aromatase | 0.15 |
Antiviral | Yes |
Prediction | 0.64926 |