Chemoinformaics analysis of Xanthohumol
Molecular Weight | 354.402 | nRot | 6 |
Heavy Atom Molecular Weight | 332.226 | nRig | 15 |
Exact Molecular Weight | 354.147 | nRing | 2 |
Solubility: LogS | -3.91 | nHRing | 0 |
Solubility: LogP | 4.503 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 21 | 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 | 53.7494 |
nHD | 3 | BPOL | 24.6746 |
QED | 0.411 |
Synth | 2.607 |
Natural Product Likeliness | 1.633 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.092 |
HIA | 0.01 |
CACO-2 | -4.901 |
MDCK | 0.0000167 |
BBB | 0.015 |
PPB | 1.00165 |
VDSS | 0.63 |
FU | 0.014018 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.785 |
CYP2c19-inh | 0.871 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.848 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.87 |
CYP2d6-sub | 0.794 |
CYP3a4-inh | 0.578 |
CYP3a4-sub | 0.173 |
CL | 14.089 |
T12 | 0.782 |
hERG | 0.041 |
Ames | 0.407 |
ROA | 0.661 |
SkinSen | 0.944 |
Carcinogencity | 0.494 |
EI | 0.839 |
Respiratory | 0.76 |
NR-Aromatase | 0.85 |
Antiviral | No |
Prediction | 0.756674 |