Chemoinformaics analysis of alpha-Mangostin
Molecular Weight | 410.466 | nRot | 5 |
Heavy Atom Molecular Weight | 384.258 | nRig | 19 |
Exact Molecular Weight | 410.173 | nRing | 3 |
Solubility: LogS | -2.792 | nHRing | 1 |
Solubility: LogP | 6.21 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 62.2286 |
nHD | 3 | BPOL | 30.4234 |
QED | 0.4 |
Synth | 3.173 |
Natural Product Likeliness | 1.862 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.663 |
Pgp-sub | 0.92 |
HIA | 0.317 |
CACO-2 | -4.847 |
MDCK | 0.0000113 |
BBB | 0.002 |
PPB | 0.811108 |
VDSS | 0.93 |
FU | 0.187076 |
CYP1A2-inh | 0.572 |
CYP1A2-sub | 0.496 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.852 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.581 |
CYP2d6-sub | 0.234 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.076 |
CL | 6.82 |
T12 | 0.345 |
hERG | 0.014 |
Ames | 0.384 |
ROA | 0.197 |
SkinSen | 0.909 |
Carcinogencity | 0.083 |
EI | 0.798 |
Respiratory | 0.358 |
NR-Aromatase | 0.821 |
Antiviral | Yes |
Prediction | 0.54515 |