Chemoinformaics analysis of Albigenin
Molecular Weight | 426.685 | nRot | 0 |
Heavy Atom Molecular Weight | 380.317 | nRig | 27 |
Exact Molecular Weight | 426.35 | nRing | 5 |
Solubility: LogS | -5.784 | nHRing | 0 |
Solubility: LogP | 6.112 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 80.7065 |
nHD | 1 | BPOL | 47.0155 |
QED | 0.425 |
Synth | 4.828 |
Natural Product Likeliness | 2.511 |
NR-PPAR-gamma | 0.913 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.423 |
Pgp-sub | 0 |
HIA | 0.025 |
CACO-2 | -4.979 |
MDCK | 0.00000917 |
BBB | 0.957 |
PPB | 0.952351 |
VDSS | 1.369 |
FU | 0.0263892 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.44 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.161 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.283 |
CYP3a4-sub | 0.382 |
CL | 13.543 |
T12 | 0.017 |
hERG | 0.002 |
Ames | 0.01 |
ROA | 0.486 |
SkinSen | 0.019 |
Carcinogencity | 0.016 |
EI | 0.049 |
Respiratory | 0.97 |
NR-Aromatase | 0.717 |
Antiviral | Yes |
Prediction | 0.521838 |