Chemoinformaics analysis of (-)-afzelechin
Molecular Weight | 274.272 | nRot | 1 |
Heavy Atom Molecular Weight | 260.16 | nRig | 17 |
Exact Molecular Weight | 274.084 | nRing | 3 |
Solubility: LogS | -3.018 | nHRing | 1 |
Solubility: LogP | 1.592 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 38.3951 |
nHD | 4 | BPOL | 15.7809 |
QED | 0.637 |
Synth | 3.185 |
Natural Product Likeliness | 2.158 |
NR-PPAR-gamma | 0.242 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.046 |
CACO-2 | -5.457 |
MDCK | 0.00000483 |
BBB | 0.033 |
PPB | 0.919713 |
VDSS | 0.936 |
FU | 0.0917167 |
CYP1A2-inh | 0.312 |
CYP1A2-sub | 0.227 |
CYP2c19-inh | 0.128 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.259 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.526 |
CYP2d6-sub | 0.721 |
CYP3a4-inh | 0.481 |
CYP3a4-sub | 0.267 |
CL | 15.78 |
T12 | 0.79 |
hERG | 0.031 |
Ames | 0.25 |
ROA | 0.46 |
SkinSen | 0.923 |
Carcinogencity | 0.171 |
EI | 0.747 |
Respiratory | 0.106 |
NR-Aromatase | 0.648 |
Antiviral | Yes |
Prediction | 0.740362 |