Chemoinformaics analysis of 5,6,7,8-TETRAMETHOXY-2-(4-METHOXYPHENYL)CHROMEN-4-ONE
Molecular Weight | 372.373 | nRot | 6 |
Heavy Atom Molecular Weight | 352.213 | nRig | 18 |
Exact Molecular Weight | 372.121 | nRing | 3 |
Solubility: LogS | -4.58 | nHRing | 1 |
Solubility: LogP | 3.232 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 52.3499 |
nHD | 0 | BPOL | 31.3481 |
QED | 0.655 |
Synth | 2.374 |
Natural Product Likeliness | 0.831 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.504 |
MDCK | 0.0000326 |
BBB | 0.061 |
PPB | 0.731363 |
VDSS | 0.921 |
FU | 0.245579 |
CYP1A2-inh | 0.38 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.829 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.847 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.529 |
CYP3a4-sub | 0.787 |
CL | 3.949 |
T12 | 0.225 |
hERG | 0.318 |
Ames | 0.432 |
ROA | 0.352 |
SkinSen | 0.257 |
Carcinogencity | 0.083 |
EI | 0.08 |
Respiratory | 0.032 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.975223 |