Chemoinformaics analysis of GANODERIC-ACID-B
Molecular Weight | 516.675 | nRot | 6 |
Heavy Atom Molecular Weight | 472.323 | nRig | 25 |
Exact Molecular Weight | 516.309 | nRing | 4 |
Solubility: LogS | -3.989 | nHRing | 0 |
Solubility: LogP | 2.71 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 85.0529 |
nHD | 3 | BPOL | 47.6131 |
QED | 0.54 |
Synth | 5.152 |
Natural Product Likeliness | 2.698 |
NR-PPAR-gamma | 0.816 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.329 |
Pgp-sub | 0.025 |
HIA | 0.051 |
CACO-2 | -5.375 |
MDCK | 0.0000257 |
BBB | 0.83 |
PPB | 0.556373 |
VDSS | 0.352 |
FU | 0.369708 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.762 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.162 |
CL | 18.99 |
T12 | 0.374 |
hERG | 0.001 |
Ames | 0.006 |
ROA | 0.959 |
SkinSen | 0.013 |
Carcinogencity | 0.018 |
EI | 0.014 |
Respiratory | 0.443 |
NR-Aromatase | 0.081 |
Antiviral | Yes |
Prediction | 0.792553 |