Chemoinformaics analysis of POLYGALAXANTHONE B
Molecular Weight | 346.335 | nRot | 5 |
Heavy Atom Molecular Weight | 328.191 | nRig | 17 |
Exact Molecular Weight | 346.105 | nRing | 3 |
Solubility: LogS | -3.659 | nHRing | 1 |
Solubility: LogP | 2.638 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 47.6763 |
nHD | 0 | BPOL | 29.3417 |
QED | 0.657 |
Synth | 2.393 |
Natural Product Likeliness | 0.802 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.569 |
MDCK | 0.0000292 |
BBB | 0.145 |
PPB | 0.71781 |
VDSS | 1.009 |
FU | 0.309627 |
CYP1A2-inh | 0.421 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.679 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.465 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.495 |
CYP3a4-sub | 0.796 |
CL | 3.097 |
T12 | 0.329 |
hERG | 0.185 |
Ames | 0.457 |
ROA | 0.586 |
SkinSen | 0.46 |
Carcinogencity | 0.084 |
EI | 0.297 |
Respiratory | 0.058 |
NR-Aromatase | 0.86 |
Antiviral | Yes |
Prediction | 0.701119 |