Chemoinformaics analysis of OXYLIN
Molecular Weight | 953.173 | nRot | 12 |
Heavy Atom Molecular Weight | 872.533 | nRig | 49 |
Exact Molecular Weight | 952.54 | nRing | 9 |
Solubility: LogS | -5.012 | nHRing | 5 |
Solubility: LogP | 4.814 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 147 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 50 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 150.477 |
nHD | 4 | BPOL | 101.957 |
QED | 0.174 |
Synth | 6.614 |
Natural Product Likeliness | 1.908 |
NR-PPAR-gamma | 0.953 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 1 |
HIA | 0.008 |
CACO-2 | -5.558 |
MDCK | 0.000260754 |
BBB | 0.005 |
PPB | 0.925396 |
VDSS | 0.214 |
FU | 0.0960731 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.46 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.204 |
CYP3a4-sub | 0.904 |
CL | 1.523 |
T12 | 0.171 |
hERG | 0.945 |
Ames | 0.483 |
ROA | 0.979 |
SkinSen | 0.942 |
Carcinogencity | 0.092 |
EI | 0.006 |
Respiratory | 0.964 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.790075 |