Chemoinformaics analysis of XANTHOXOTIN
Molecular Weight | 271.272 | nRot | 2 |
Heavy Atom Molecular Weight | 258.168 | nRig | 17 |
Exact Molecular Weight | 271.084 | nRing | 3 |
Solubility: LogS | -3.465 | nHRing | 1 |
Solubility: LogP | 2.192 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 38.0263 |
nHD | 2 | BPOL | 17.9517 |
QED | 0.702 |
Synth | 2.205 |
Natural Product Likeliness | 0.896 |
NR-PPAR-gamma | 0.776 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.056 |
Pgp-sub | 0.002 |
HIA | 0.021 |
CACO-2 | -4.972 |
MDCK | 0.0000141 |
BBB | 0.219 |
PPB | 0.872928 |
VDSS | 0.662 |
FU | 0.121268 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.444 |
CYP2c19-sub | 0.578 |
CYP2c9-inh | 0.521 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.576 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.47 |
CYP3a4-sub | 0.282 |
CL | 2.397 |
T12 | 0.635 |
hERG | 0.033 |
Ames | 0.704 |
ROA | 0.452 |
SkinSen | 0.923 |
Carcinogencity | 0.362 |
EI | 0.957 |
Respiratory | 0.952 |
NR-Aromatase | 0.512 |
Antiviral | Yes |
Prediction | 0.715144 |