Chemoinformaics analysis of Denfigenin
Molecular Weight | 798.788 | nRot | 12 |
Heavy Atom Molecular Weight | 748.388 | nRig | 6 |
Exact Molecular Weight | 798.295 | nRing | 6 |
Solubility: LogS | -1.077 | nHRing | 2 |
Solubility: LogP | 0.763 | No. of Aliphatic Rings | 6 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 110.368 |
nHD | 8 | BPOL | 64.0483 |
QED | 0.467 |
Synth | 3.636 |
Natural Product Likeliness | 2.375 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.008 |
CACO-2 | -4.507 |
MDCK | 0.0000907 |
BBB | 0.879 |
PPB | 0.241923 |
VDSS | 0.762 |
FU | 0.848724 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.476 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.608 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.185 |
CL | 6 |
T12 | 0.694 |
hERG | 0.01 |
Ames | 0.122 |
ROA | 0.039 |
SkinSen | 0.293 |
Carcinogencity | 0.03 |
EI | 0.956 |
Respiratory | 0.356 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.851853 |