Chemoinformaics analysis of barbigerone
Molecular Weight | 394.423 | nRot | 4 |
Heavy Atom Molecular Weight | 372.247 | nRig | 23 |
Exact Molecular Weight | 394.142 | nRing | 4 |
Solubility: LogS | -5.108 | nHRing | 2 |
Solubility: LogP | 4.292 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 57.8914 |
nHD | 0 | BPOL | 31.6186 |
QED | 0.641 |
Synth | 2.753 |
Natural Product Likeliness | 1.552 |
NR-PPAR-gamma | 0.518 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.85 |
MDCK | 0.0000305 |
BBB | 0.053 |
PPB | 0.874955 |
VDSS | 0.404 |
FU | 0.120809 |
CYP1A2-inh | 0.384 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.526 |
CYP2c9-inh | 0.885 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.686 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.879 |
CYP3a4-sub | 0.691 |
CL | 4.818 |
T12 | 0.33 |
hERG | 0.021 |
Ames | 0.127 |
ROA | 0.727 |
SkinSen | 0.098 |
Carcinogencity | 0.792 |
EI | 0.025 |
Respiratory | 0.9 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.589337 |