Chemoinformaics analysis of Bellericagenin B
Molecular Weight | 520.707 | nRot | 3 |
Heavy Atom Molecular Weight | 472.323 | nRig | 27 |
Exact Molecular Weight | 520.34 | nRing | 5 |
Solubility: LogS | -3.418 | nHRing | 0 |
Solubility: LogP | 2.647 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | 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 | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 87.7201 |
nHD | 6 | BPOL | 49.0219 |
QED | 0.314 |
Synth | 5.196 |
Natural Product Likeliness | 3.112 |
NR-PPAR-gamma | 0.703 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.604 |
CACO-2 | -5.618 |
MDCK | 0.000028 |
BBB | 0.581 |
PPB | 0.887526 |
VDSS | 0.517 |
FU | 0.118971 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.106 |
CL | 1.904 |
T12 | 0.073 |
hERG | 0.003 |
Ames | 0.035 |
ROA | 0.095 |
SkinSen | 0.002 |
Carcinogencity | 0.091 |
EI | 0.033 |
Respiratory | 0.944 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.566324 |