Chemoinformaics analysis of Pongaglabrone
Molecular Weight | 306.273 | nRot | 1 |
Heavy Atom Molecular Weight | 296.193 | nRig | 26 |
Exact Molecular Weight | 306.053 | nRing | 5 |
Solubility: LogS | -6.647 | nHRing | 3 |
Solubility: LogP | 4.37 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 19 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 40.7379 |
nHD | 0 | BPOL | 17.8441 |
QED | 0.533 |
Synth | 2.468 |
Natural Product Likeliness | 0.798 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.816 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.711 |
MDCK | 0.000038 |
BBB | 0.004 |
PPB | 0.942674 |
VDSS | 0.816 |
FU | 0.0546791 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.913 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.594 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.937 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.141 |
CL | 9.883 |
T12 | 0.125 |
hERG | 0.026 |
Ames | 0.272 |
ROA | 0.306 |
SkinSen | 0.105 |
Carcinogencity | 0.94 |
EI | 0.425 |
Respiratory | 0.789 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.698663 |