Chemoinformaics analysis of Bilirubin
Molecular Weight | 584.673 | nRot | 12 |
Heavy Atom Molecular Weight | 548.385 | nRig | 28 |
Exact Molecular Weight | 584.263 | nRing | 4 |
Solubility: LogS | -2.755 | nHRing | 4 |
Solubility: LogP | 6.058 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 88.3265 |
nHD | 6 | BPOL | 41.8675 |
QED | 0.134 |
Synth | 4.292 |
Natural Product Likeliness | 0.441 |
NR-PPAR-gamma | 0.276 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -5.997 |
MDCK | 0.00000314 |
BBB | 0.008 |
PPB | 1.00025 |
VDSS | 0.454 |
FU | 0.0373564 |
CYP1A2-inh | 0.618 |
CYP1A2-sub | 0.663 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.209 |
CYP2d6-sub | 0.85 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.072 |
CL | 1.147 |
T12 | 0.919 |
hERG | 0.024 |
Ames | 0.02 |
ROA | 0.998 |
SkinSen | 0.27 |
Carcinogencity | 0.836 |
EI | 0.014 |
Respiratory | 0.974 |
NR-Aromatase | 0.328 |
Antiviral | Yes |
Prediction | 0.826641 |