Chemoinformaics analysis of Galphimine B
Molecular Weight | 516.675 | nRot | 2 |
Heavy Atom Molecular Weight | 472.323 | nRig | 29 |
Exact Molecular Weight | 516.309 | nRing | 5 |
Solubility: LogS | -4.349 | nHRing | 1 |
Solubility: LogP | 2.485 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 85.0529 |
nHD | 3 | BPOL | 49.3491 |
QED | 0.377 |
Synth | 5.801 |
Natural Product Likeliness | 2.822 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.96 |
HIA | 0.008 |
CACO-2 | -5.523 |
MDCK | 0.0000107 |
BBB | 0.515 |
PPB | 0.793358 |
VDSS | 0.748 |
FU | 0.154319 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.847 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.932 |
CYP3a4-sub | 0.779 |
CL | 2.426 |
T12 | 0.086 |
hERG | 0.009 |
Ames | 0.447 |
ROA | 0.307 |
SkinSen | 0.021 |
Carcinogencity | 0.96 |
EI | 0.017 |
Respiratory | 0.943 |
NR-Aromatase | 0.973 |
Antiviral | Yes |
Prediction | 0.782054 |