Chemoinformaics analysis of 1,6-DIHYDROXY-5-METHOXYXANTHEN-9-ONE
Molecular Weight | 258.229 | nRot | 1 |
Heavy Atom Molecular Weight | 248.149 | nRig | 17 |
Exact Molecular Weight | 258.053 | nRing | 3 |
Solubility: LogS | -3.648 | nHRing | 1 |
Solubility: LogP | 2.733 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 34.0579 |
nHD | 2 | BPOL | 14.3721 |
QED | 0.655 |
Synth | 2.35 |
Natural Product Likeliness | 1.4 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.007 |
HIA | 0.012 |
CACO-2 | -4.894 |
MDCK | 0.0000188 |
BBB | 0.022 |
PPB | 0.927719 |
VDSS | 0.681 |
FU | 0.1193 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.364 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.685 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.692 |
CYP2d6-sub | 0.466 |
CYP3a4-inh | 0.421 |
CYP3a4-sub | 0.168 |
CL | 4.336 |
T12 | 0.765 |
hERG | 0.007 |
Ames | 0.764 |
ROA | 0.337 |
SkinSen | 0.854 |
Carcinogencity | 0.868 |
EI | 0.932 |
Respiratory | 0.347 |
NR-Aromatase | 0.855 |
Antiviral | Yes |
Prediction | 0.651562 |