Chemoinformaics analysis of Kudzuisoflavone B
Molecular Weight | 506.466 | nRot | 2 |
Heavy Atom Molecular Weight | 488.322 | nRig | 40 |
Exact Molecular Weight | 506.1 | nRing | 7 |
Solubility: LogS | -4.432 | nHRing | 3 |
Solubility: LogP | 3.812 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 26 |
No. of Oxygen atom | 8 | No. of Arom Bond | 28 |
nHA | 8 | APOL | 68.5183 |
nHD | 2 | BPOL | 25.8697 |
QED | 0.357 |
Synth | 4.083 |
Natural Product Likeliness | 1.22 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.72 |
HIA | 0.011 |
CACO-2 | -5.019 |
MDCK | 0.0000181 |
BBB | 0.006 |
PPB | 0.947903 |
VDSS | 0.637 |
FU | 0.0309677 |
CYP1A2-inh | 0.212 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.827 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.819 |
CYP3a4-inh | 0.836 |
CYP3a4-sub | 0.373 |
CL | 4.515 |
T12 | 0.395 |
hERG | 0.36 |
Ames | 0.042 |
ROA | 0.989 |
SkinSen | 0.943 |
Carcinogencity | 0.902 |
EI | 0.535 |
Respiratory | 0.25 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.702785 |