Chemoinformaics analysis of SALACIA QUINONEMETHIDE
Molecular Weight | 462.586 | nRot | 1 |
Heavy Atom Molecular Weight | 428.314 | nRig | 28 |
Exact Molecular Weight | 462.241 | nRing | 5 |
Solubility: LogS | -5.038 | nHRing | 0 |
Solubility: LogP | 4.917 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 75.111 |
nHD | 1 | BPOL | 38.449 |
QED | 0.317 |
Synth | 4.853 |
Natural Product Likeliness | 2.139 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.651 |
Pgp-sub | 0.002 |
HIA | 0.023 |
CACO-2 | -5.053 |
MDCK | 0.0000193 |
BBB | 0.01 |
PPB | 0.958578 |
VDSS | 0.881 |
FU | 0.0628531 |
CYP1A2-inh | 0.416 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.317 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.533 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.535 |
CYP2d6-sub | 0.388 |
CYP3a4-inh | 0.792 |
CYP3a4-sub | 0.885 |
CL | 20.523 |
T12 | 0.128 |
hERG | 0.003 |
Ames | 0.19 |
ROA | 0.452 |
SkinSen | 0.032 |
Carcinogencity | 0.616 |
EI | 0.534 |
Respiratory | 0.42 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.806109 |