Chemoinformaics analysis of Xanthoxyletin
Molecular Weight | 258.273 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 258.089 | nRing | 3 |
Solubility: LogS | -3.963 | nHRing | 2 |
Solubility: LogP | 3.41 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 37.5931 |
nHD | 0 | BPOL | 20.1209 |
QED | 0.738 |
Synth | 2.812 |
Natural Product Likeliness | 2.295 |
NR-PPAR-gamma | 0.905 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.654 |
MDCK | 0.0000186 |
BBB | 0.066 |
PPB | 0.900547 |
VDSS | 0.77 |
FU | 0.0915762 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.673 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.371 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.856 |
CYP2d6-sub | 0.805 |
CYP3a4-inh | 0.552 |
CYP3a4-sub | 0.529 |
CL | 6.345 |
T12 | 0.252 |
hERG | 0.045 |
Ames | 0.038 |
ROA | 0.774 |
SkinSen | 0.201 |
Carcinogencity | 0.88 |
EI | 0.224 |
Respiratory | 0.799 |
NR-Aromatase | 0.767 |
Antiviral | Yes |
Prediction | 0.706883 |