Chemoinformaics analysis of 4,5,7-trihydroxy-flavone
Molecular Weight | 758.635 | nRot | 9 |
Heavy Atom Molecular Weight | 720.331 | nRig | 36 |
Exact Molecular Weight | 758.191 | nRing | 6 |
Solubility: LogS | -2.481 | nHRing | 4 |
Solubility: LogP | -2.205 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 21 | No. of Arom Bond | 17 |
nHA | 21 | APOL | 95.6201 |
nHD | 13 | BPOL | 51.1419 |
QED | 0.098 |
Synth | 5.357 |
Natural Product Likeliness | 1.921 |
NR-PPAR-gamma | 0.846 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.99 |
HIA | 0.992 |
CACO-2 | -6.466 |
MDCK | 0.000182903 |
BBB | 0.404 |
PPB | 0.69812 |
VDSS | 0.493 |
FU | 0.28788 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | 1.14 |
T12 | 0.4 |
hERG | 0.02 |
Ames | 0.403 |
ROA | 0.029 |
SkinSen | 0.007 |
Carcinogencity | 0.052 |
EI | 0.004 |
Respiratory | 0.003 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.764888 |