Chemoinformaics analysis of xyridin A
Molecular Weight | 232.235 | nRot | 2 |
Heavy Atom Molecular Weight | 220.139 | nRig | 16 |
Exact Molecular Weight | 232.074 | nRing | 3 |
Solubility: LogS | -5.479 | nHRing | 2 |
Solubility: LogP | 3.156 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 32.9195 |
nHD | 0 | BPOL | 18.1145 |
QED | 0.798 |
Synth | 2.468 |
Natural Product Likeliness | 0.665 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.037 |
Pgp-sub | 0.014 |
HIA | 0.002 |
CACO-2 | -4.742 |
MDCK | 0.000025 |
BBB | 0.096 |
PPB | 0.960743 |
VDSS | 0.506 |
FU | 0.0535467 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.451 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.322 |
CYP2c9-inh | 0.749 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.942 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.141 |
CL | 11.15 |
T12 | 0.292 |
hERG | 0.054 |
Ames | 0.048 |
ROA | 0.094 |
SkinSen | 0.647 |
Carcinogencity | 0.886 |
EI | 0.575 |
Respiratory | 0.378 |
NR-Aromatase | 0.224 |
Antiviral | No |
Prediction | 0.696407 |