Chemoinformaics analysis of [(1S,5S,6S,7R,8R,9R,12R)-5,8-DIACETYLOXY-12-(FURAN-3-CARBONYLOXY)-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.01,6]DODECAN-7-YL] PYRIDINE-3-CARBOXYLATE
Molecular Weight | 569.607 | nRot | 6 |
Heavy Atom Molecular Weight | 534.327 | nRig | 29 |
Exact Molecular Weight | 569.226 | nRing | 5 |
Solubility: LogS | -3.904 | nHRing | 3 |
Solubility: LogP | 3.178 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 11 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 11 | APOL | 82.5578 |
nHD | 0 | BPOL | 50.1402 |
QED | 0.369 |
Synth | 5.916 |
Natural Product Likeliness | 1.981 |
NR-PPAR-gamma | 0.091 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.665 |
CACO-2 | -5.205 |
MDCK | 0.0000573 |
BBB | 0.451 |
PPB | 0.871503 |
VDSS | 2.901 |
FU | 0.147722 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.819 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.794 |
CYP3a4-sub | 0.336 |
CL | 9.001 |
T12 | 0.404 |
hERG | 0.062 |
Ames | 0.009 |
ROA | 0.985 |
SkinSen | 0.045 |
Carcinogencity | 0.174 |
EI | 0.008 |
Respiratory | 0.926 |
NR-Aromatase | 0.357 |
Antiviral | Yes |
Prediction | 0.888347 |