Chemoinformaics analysis of Oxoxylopine
Molecular Weight | 291.262 | nRot | 0 |
Heavy Atom Molecular Weight | 282.19 | nRig | 25 |
Exact Molecular Weight | 291.053 | nRing | 5 |
Solubility: LogS | -5.742 | nHRing | 2 |
Solubility: LogP | 3.235 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 38.6991 |
nHD | 1 | BPOL | 14.5089 |
QED | 0.539 |
Synth | 2.722 |
Natural Product Likeliness | 1.491 |
NR-PPAR-gamma | 0.574 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.861 |
MDCK | 0.0000158 |
BBB | 0.068 |
PPB | 0.977759 |
VDSS | 0.712 |
FU | 0.0168036 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.74 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.569 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.853 |
CYP2d6-sub | 0.694 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.109 |
CL | 13.94 |
T12 | 0.247 |
hERG | 0.048 |
Ames | 0.893 |
ROA | 0.124 |
SkinSen | 0.088 |
Carcinogencity | 0.943 |
EI | 0.596 |
Respiratory | 0.833 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.85012 |