Chemoinformaics analysis of CELERIN
Molecular Weight | 260.289 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 13 |
Exact Molecular Weight | 260.105 | nRing | 2 |
Solubility: LogS | -4.166 | nHRing | 1 |
Solubility: LogP | 2.973 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
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 | 16 | 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 | 38.9267 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.68 |
Synth | 2.785 |
Natural Product Likeliness | 1.768 |
NR-PPAR-gamma | 0.902 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.061 |
Pgp-sub | 0.004 |
HIA | 0.014 |
CACO-2 | -4.667 |
MDCK | 0.0000209 |
BBB | 0.028 |
PPB | 0.892043 |
VDSS | 1.123 |
FU | 0.110125 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.638 |
CYP2c19-sub | 0.412 |
CYP2c9-inh | 0.545 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.762 |
CYP2d6-sub | 0.82 |
CYP3a4-inh | 0.554 |
CYP3a4-sub | 0.422 |
CL | 4.265 |
T12 | 0.496 |
hERG | 0.008 |
Ames | 0.029 |
ROA | 0.246 |
SkinSen | 0.279 |
Carcinogencity | 0.655 |
EI | 0.724 |
Respiratory | 0.728 |
NR-Aromatase | 0.872 |
Antiviral | Yes |
Prediction | 0.691767 |