Chemoinformaics analysis of MAGNOLIALIDE
Molecular Weight | 248.322 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 248.141 | nRing | 3 |
Solubility: LogS | -3.025 | nHRing | 1 |
Solubility: LogP | 1.55 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.406 |
Synth | 4.308 |
Natural Product Likeliness | 3.503 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.062 |
CACO-2 | -4.67 |
MDCK | 0.0000186 |
BBB | 0.728 |
PPB | 0.894994 |
VDSS | 1.422 |
FU | 0.0853104 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.495 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.763 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.302 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.348 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.279 |
CL | 12.152 |
T12 | 0.048 |
hERG | 0.005 |
Ames | 0.083 |
ROA | 0.703 |
SkinSen | 0.127 |
Carcinogencity | 0.825 |
EI | 0.152 |
Respiratory | 0.877 |
NR-Aromatase | 0.496 |
Antiviral | Yes |
Prediction | 0.849064 |