Chemoinformaics analysis of (1r,2s,5r,8s,9r,17r,18s,21r,24r,26s,27s)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
Molecular Weight | 510.539 | nRot | 0 |
Heavy Atom Molecular Weight | 480.299 | nRig | 40 |
Exact Molecular Weight | 510.189 | nRing | 8 |
Solubility: LogS | -4.849 | nHRing | 5 |
Solubility: LogP | 2.329 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 73.9818 |
nHD | 1 | BPOL | 40.5122 |
QED | 0.483 |
Synth | 7.552 |
Natural Product Likeliness | 3.898 |
NR-PPAR-gamma | 0.248 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.122 |
HIA | 0.015 |
CACO-2 | -5.334 |
MDCK | 0.0000158 |
BBB | 0.912 |
PPB | 0.578474 |
VDSS | 0.966 |
FU | 0.341126 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.715 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.731 |
CYP3a4-sub | 0.922 |
CL | 7.073 |
T12 | 0.241 |
hERG | 0.122 |
Ames | 0.125 |
ROA | 0.985 |
SkinSen | 0.491 |
Carcinogencity | 0.925 |
EI | 0.015 |
Respiratory | 0.965 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.831052 |