Chemoinformaics analysis of 2-[4,5-DIHYDROXY-2,3-BIS(3-METHYLBUT-2-ENYL)PHENYL]-3,5,7-TRIHYDROXY-8-(2-METHYLBUT-3-EN-2-YL)CHROMEN-4-ONE
Molecular Weight | 506.595 | nRot | 7 |
Heavy Atom Molecular Weight | 472.323 | nRig | 19 |
Exact Molecular Weight | 506.23 | nRing | 3 |
Solubility: LogS | -2.633 | nHRing | 1 |
Solubility: LogP | 1.312 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
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 | 34 | 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 | 78.385 |
nHD | 5 | BPOL | 36.713 |
QED | 0.549 |
Synth | 2.865 |
Natural Product Likeliness | 1.428 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.387 |
HIA | 0.009 |
CACO-2 | -5.107 |
MDCK | 0.0000113 |
BBB | 0.024 |
PPB | 0.935236 |
VDSS | 0.531 |
FU | 0.0393634 |
CYP1A2-inh | 0.745 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.545 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.279 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.154 |
CL | 21.078 |
T12 | 0.929 |
hERG | 0.242 |
Ames | 0.796 |
ROA | 0.154 |
SkinSen | 0.944 |
Carcinogencity | 0.072 |
EI | 0.915 |
Respiratory | 0.2 |
NR-Aromatase | 0.171 |
Antiviral | Yes |
Prediction | 0.832969 |