Chemoinformaics analysis of Kushenol D
Molecular Weight | 452.547 | nRot | 10 |
Heavy Atom Molecular Weight | 420.291 | nRig | 16 |
Exact Molecular Weight | 452.22 | nRing | 2 |
Solubility: LogS | -4.676 | nHRing | 0 |
Solubility: LogP | 5.903 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 71.2394 |
nHD | 3 | BPOL | 36.4426 |
QED | 0.239 |
Synth | 3.509 |
Natural Product Likeliness | 1.863 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.81 |
Pgp-sub | 0.039 |
HIA | 0.041 |
CACO-2 | -4.861 |
MDCK | 0.0000142 |
BBB | 0.003 |
PPB | 0.992863 |
VDSS | 0.606 |
FU | 0.0110559 |
CYP1A2-inh | 0.851 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.78 |
CYP2c19-sub | 0.388 |
CYP2c9-inh | 0.752 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.92 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.707 |
CYP3a4-sub | 0.311 |
CL | 12.843 |
T12 | 0.401 |
hERG | 0.041 |
Ames | 0.034 |
ROA | 0.623 |
SkinSen | 0.925 |
Carcinogencity | 0.356 |
EI | 0.849 |
Respiratory | 0.761 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.840536 |