Chemoinformaics analysis of BiFlavonoid
Molecular Weight | 558.495 | nRot | 3 |
Heavy Atom Molecular Weight | 536.319 | nRig | 35 |
Exact Molecular Weight | 558.116 | nRing | 6 |
Solubility: LogS | -5.061 | nHRing | 2 |
Solubility: LogP | 3.27 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 24 |
No. of Oxygen atom | 11 | No. of Arom Bond | 24 |
nHA | 11 | APOL | 73.5914 |
nHD | 7 | BPOL | 27.2786 |
QED | 0.16 |
Synth | 4.102 |
Natural Product Likeliness | 1.763 |
NR-PPAR-gamma | 0.925 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.001 |
HIA | 0.623 |
CACO-2 | -6.18 |
MDCK | 0.00000528 |
BBB | 0.002 |
PPB | 0.966642 |
VDSS | 0.483 |
FU | 0.0323292 |
CYP1A2-inh | 0.233 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.685 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.16 |
CYP2d6-sub | 0.25 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.093 |
CL | 4.576 |
T12 | 0.545 |
hERG | 0.07 |
Ames | 0.695 |
ROA | 0.172 |
SkinSen | 0.147 |
Carcinogencity | 0.03 |
EI | 0.694 |
Respiratory | 0.017 |
NR-Aromatase | 0.97 |
Antiviral | Yes |
Prediction | 0.732829 |