Chemoinformaics analysis of GANODERIC-ACID-Q
Molecular Weight | 452.679 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 23 |
Exact Molecular Weight | 452.329 | nRing | 4 |
Solubility: LogS | -5.06 | nHRing | 0 |
Solubility: LogP | 6.388 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 81.8449 |
nHD | 1 | BPOL | 45.8771 |
QED | 0.439 |
Synth | 4.744 |
Natural Product Likeliness | 3.476 |
NR-PPAR-gamma | 0.829 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.797 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -5.039 |
MDCK | 0.0000125 |
BBB | 0.142 |
PPB | 0.951421 |
VDSS | 0.905 |
FU | 0.0235375 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.747 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.593 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.368 |
CL | 4.388 |
T12 | 0.113 |
hERG | 0.038 |
Ames | 0.005 |
ROA | 0.064 |
SkinSen | 0.891 |
Carcinogencity | 0.42 |
EI | 0.011 |
Respiratory | 0.976 |
NR-Aromatase | 0.704 |
Antiviral | Yes |
Prediction | 0.732051 |