Chemoinformaics analysis of Xanthone
Molecular Weight | 196.205 | nRot | 0 |
Heavy Atom Molecular Weight | 188.141 | nRig | 17 |
Exact Molecular Weight | 196.052 | nRing | 3 |
Solubility: LogS | -4.005 | nHRing | 1 |
Solubility: LogP | 3.317 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 2 | APOL | 28.6483 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.517 |
Synth | 1.595 |
Natural Product Likeliness | 0.135 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.166 |
Pgp-sub | 0.425 |
HIA | 0.004 |
CACO-2 | -4.733 |
MDCK | 0.0000198 |
BBB | 0.139 |
PPB | 0.922301 |
VDSS | 0.5 |
FU | 0.0573332 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.751 |
CYP2c19-sub | 0.28 |
CYP2c9-inh | 0.436 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.172 |
CYP2d6-sub | 0.815 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.265 |
CL | 1.96 |
T12 | 0.224 |
hERG | 0.148 |
Ames | 0.768 |
ROA | 0.222 |
SkinSen | 0.907 |
Carcinogencity | 0.874 |
EI | 0.992 |
Respiratory | 0.782 |
NR-Aromatase | 0.162 |
Antiviral | Yes |
Prediction | 0.676021 |