Chemoinformaics analysis of 5,3-dihydroxy- 7,8,4- trimethoxy flavanone
Molecular Weight | 346.335 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 18 |
Exact Molecular Weight | 346.105 | nRing | 3 |
Solubility: LogS | -3.932 | nHRing | 1 |
Solubility: LogP | 2.631 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 47.6763 |
nHD | 2 | BPOL | 25.8697 |
QED | 0.879 |
Synth | 2.97 |
Natural Product Likeliness | 1.618 |
NR-PPAR-gamma | 0.875 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.281 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.759 |
MDCK | 0.0000149 |
BBB | 0.031 |
PPB | 0.941636 |
VDSS | 0.594 |
FU | 0.112982 |
CYP1A2-inh | 0.283 |
CYP1A2-sub | 0.92 |
CYP2c19-inh | 0.691 |
CYP2c19-sub | 0.597 |
CYP2c9-inh | 0.765 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.331 |
CYP2d6-sub | 0.727 |
CYP3a4-inh | 0.748 |
CYP3a4-sub | 0.651 |
CL | 9.653 |
T12 | 0.511 |
hERG | 0.123 |
Ames | 0.051 |
ROA | 0.803 |
SkinSen | 0.858 |
Carcinogencity | 0.232 |
EI | 0.726 |
Respiratory | 0.828 |
NR-Aromatase | 0.407 |
Antiviral | Yes |
Prediction | 0.896383 |