Chemoinformaics analysis of barogenin
Molecular Weight | 432.645 | nRot | 6 |
Heavy Atom Molecular Weight | 388.293 | nRig | 22 |
Exact Molecular Weight | 432.324 | nRing | 4 |
Solubility: LogS | -4.675 | nHRing | 0 |
Solubility: LogP | 3.586 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 77.6369 |
nHD | 2 | BPOL | 45.8771 |
QED | 0.632 |
Synth | 4.703 |
Natural Product Likeliness | 2.426 |
NR-PPAR-gamma | 0.108 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.719 |
Pgp-sub | 0.011 |
HIA | 0.038 |
CACO-2 | -4.783 |
MDCK | 0.0000213 |
BBB | 0.848 |
PPB | 0.905715 |
VDSS | 1.267 |
FU | 0.0349425 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.65 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.81 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.211 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.833 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.274 |
CL | 23.071 |
T12 | 0.209 |
hERG | 0.013 |
Ames | 0.01 |
ROA | 0.939 |
SkinSen | 0.112 |
Carcinogencity | 0.029 |
EI | 0.009 |
Respiratory | 0.044 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.743166 |