Chemoinformaics analysis of 3,5,7-TRIHYDROXY-2-[8-HYDROXY-2,2-DIMETHYL-5-(3-METHYLBUT-2-ENYL)CHROMEN-6-YL]-8-(2-METHYLBUT-3-EN-2-YL)CHROMEN-4-ONE
Molecular Weight | 504.579 | nRot | 5 |
Heavy Atom Molecular Weight | 472.323 | nRig | 7 |
Exact Molecular Weight | 504.215 | nRing | 4 |
Solubility: LogS | -3.186 | nHRing | 2 |
Solubility: LogP | 2.856 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 77.0514 |
nHD | 4 | BPOL | 36.4426 |
QED | 0.708 |
Synth | 1.745 |
Natural Product Likeliness | 0.439 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.882 |
Pgp-sub | 0.357 |
HIA | 0.006 |
CACO-2 | -4.538 |
MDCK | 0.0000214 |
BBB | 0.746 |
PPB | 0.939943 |
VDSS | 2.03 |
FU | 0.0657875 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.455 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.863 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.571 |
CL | 10.566 |
T12 | 0.848 |
hERG | 0.072 |
Ames | 0.046 |
ROA | 0.024 |
SkinSen | 0.951 |
Carcinogencity | 0.506 |
EI | 0.96 |
Respiratory | 0.21 |
NR-Aromatase | 0.071 |
Antiviral | Yes |
Prediction | 0.778283 |