Chemoinformaics analysis of COELOGIN
Molecular Weight | 300.31 | nRot | 2 |
Heavy Atom Molecular Weight | 284.182 | nRig | 19 |
Exact Molecular Weight | 300.1 | nRing | 4 |
Solubility: LogS | -4.049 | nHRing | 1 |
Solubility: LogP | 2.901 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 43.0687 |
nHD | 2 | BPOL | 21.2593 |
QED | 0.892 |
Synth | 2.947 |
Natural Product Likeliness | 1.865 |
NR-PPAR-gamma | 0.185 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.02 |
HIA | 0.012 |
CACO-2 | -4.907 |
MDCK | 0.0000138 |
BBB | 0.033 |
PPB | 0.955058 |
VDSS | 0.595 |
FU | 0.0479351 |
CYP1A2-inh | 0.576 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.632 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.259 |
CYP3a4-sub | 0.295 |
CL | 7.983 |
T12 | 0.533 |
hERG | 0.269 |
Ames | 0.514 |
ROA | 0.414 |
SkinSen | 0.488 |
Carcinogencity | 0.06 |
EI | 0.07 |
Respiratory | 0.8 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.802421 |