Chemoinformaics analysis of Beaumontoside
Molecular Weight | 518.691 | nRot | 4 |
Heavy Atom Molecular Weight | 472.323 | nRig | 31 |
Exact Molecular Weight | 518.324 | nRing | 6 |
Solubility: LogS | -4.806 | nHRing | 2 |
Solubility: LogP | 4.54 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 86.3865 |
nHD | 2 | BPOL | 53.9595 |
QED | 0.476 |
Synth | 5.18 |
Natural Product Likeliness | 2.602 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.602 |
Pgp-sub | 0.985 |
HIA | 0.011 |
CACO-2 | -4.957 |
MDCK | 0.0000265 |
BBB | 0.118 |
PPB | 0.967731 |
VDSS | 1.26 |
FU | 0.0364496 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.682 |
CYP2c9-inh | 0.177 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.399 |
CYP3a4-inh | 0.549 |
CYP3a4-sub | 0.489 |
CL | 13.564 |
T12 | 0.074 |
hERG | 0.724 |
Ames | 0.039 |
ROA | 0.893 |
SkinSen | 0.939 |
Carcinogencity | 0.476 |
EI | 0.015 |
Respiratory | 0.967 |
NR-Aromatase | 0.73 |
Antiviral | Yes |
Prediction | 0.646025 |