Chemoinformaics analysis of LEUCOXOL
Molecular Weight | 320.473 | nRot | 0 |
Heavy Atom Molecular Weight | 288.217 | nRig | 20 |
Exact Molecular Weight | 320.235 | nRing | 4 |
Solubility: LogS | -4.064 | nHRing | 1 |
Solubility: LogP | 3.31 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 57.1434 |
nHD | 2 | BPOL | 33.8386 |
QED | 0.673 |
Synth | 5.769 |
Natural Product Likeliness | 2.922 |
NR-PPAR-gamma | 0.382 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.442 |
Pgp-sub | 0.033 |
HIA | 0.008 |
CACO-2 | -4.755 |
MDCK | 0.0000217 |
BBB | 0.858 |
PPB | 0.795533 |
VDSS | 1.873 |
FU | 0.247328 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.268 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.564 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.197 |
CL | 10.854 |
T12 | 0.06 |
hERG | 0.005 |
Ames | 0.037 |
ROA | 0.403 |
SkinSen | 0.035 |
Carcinogencity | 0.043 |
EI | 0.013 |
Respiratory | 0.929 |
NR-Aromatase | 0.844 |
Antiviral | No |
Prediction | 0.663844 |