Chemoinformaics analysis of POLYGALAXANTHONE A
Molecular Weight | 330.292 | nRot | 3 |
Heavy Atom Molecular Weight | 316.18 | nRig | 21 |
Exact Molecular Weight | 330.074 | nRing | 4 |
Solubility: LogS | -4.393 | nHRing | 2 |
Solubility: LogP | 2.736 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 43.3391 |
nHD | 0 | BPOL | 25.3289 |
QED | 0.683 |
Synth | 2.429 |
Natural Product Likeliness | 0.998 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.94 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.689 |
MDCK | 0.0000558 |
BBB | 0.247 |
PPB | 0.774404 |
VDSS | 0.902 |
FU | 0.169234 |
CYP1A2-inh | 0.685 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.883 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.654 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.44 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.851 |
CYP3a4-sub | 0.457 |
CL | 5.854 |
T12 | 0.268 |
hERG | 0.159 |
Ames | 0.601 |
ROA | 0.107 |
SkinSen | 0.512 |
Carcinogencity | 0.884 |
EI | 0.46 |
Respiratory | 0.475 |
NR-Aromatase | 0.704 |
Antiviral | Yes |
Prediction | 0.703685 |