Chemoinformaics analysis of xanthochymol
Molecular Weight | 602.812 | nRot | 11 |
Heavy Atom Molecular Weight | 552.412 | nRig | 24 |
Exact Molecular Weight | 602.361 | nRing | 3 |
Solubility: LogS | -3.77 | nHRing | 0 |
Solubility: LogP | 8.057 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 101.612 |
nHD | 3 | BPOL | 52.7644 |
QED | 0.108 |
Synth | 5.781 |
Natural Product Likeliness | 2.312 |
NR-PPAR-gamma | 0.735 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.26 |
Pgp-sub | 0.019 |
HIA | 0.086 |
CACO-2 | -5.001 |
MDCK | 0.0000155 |
BBB | 0.007 |
PPB | 0.963905 |
VDSS | 2.186 |
FU | 0.0114462 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.659 |
CYP2c19-inh | 0.745 |
CYP2c19-sub | 0.717 |
CYP2c9-inh | 0.733 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.581 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.92 |
CYP3a4-sub | 0.894 |
CL | 17.315 |
T12 | 0.046 |
hERG | 0 |
Ames | 0.023 |
ROA | 0.864 |
SkinSen | 0.003 |
Carcinogencity | 0.495 |
EI | 0.304 |
Respiratory | 0.935 |
NR-Aromatase | 0.813 |
Antiviral | Yes |
Prediction | 0.742314 |