Chemoinformaics analysis of Magnolidin
Molecular Weight | 788.749 | nRot | 11 |
Heavy Atom Molecular Weight | 740.365 | nRig | 24 |
Exact Molecular Weight | 788.274 | nRing | 5 |
Solubility: LogS | -0.532 | nHRing | 3 |
Solubility: LogP | -2.629 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 20 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 106.496 |
nHD | 13 | BPOL | 59.4379 |
QED | 0.12 |
Synth | 5.012 |
Natural Product Likeliness | 1.653 |
NR-PPAR-gamma | 0.392 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.885 |
HIA | 0.998 |
CACO-2 | -6.403 |
MDCK | 0.000246351 |
BBB | 0.318 |
PPB | 0.267841 |
VDSS | 0.189 |
FU | 0.54793 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.406 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.002 |
CL | 0.996 |
T12 | 0.385 |
hERG | 0.011 |
Ames | 0.144 |
ROA | 0.111 |
SkinSen | 0.025 |
Carcinogencity | 0.064 |
EI | 0.005 |
Respiratory | 0.012 |
NR-Aromatase | 0.332 |
Antiviral | Yes |
Prediction | 0.672409 |