Chemoinformaics analysis of (1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-HYDROXY-5-OXO-2H-FURAN-3-YL)-9,9,13,20-TETRAMETHYL-4,8,15,18-TETRAOXAHEXACYCLO[11.9.0.02,7.02,10.014,16.014,20]DOCOSANE-5,12,17-TRIONE
Molecular Weight | 502.516 | nRot | 1 |
Heavy Atom Molecular Weight | 472.276 | nRig | 1 |
Exact Molecular Weight | 502.184 | nRing | 7 |
Solubility: LogS | -0.402 | nHRing | 5 |
Solubility: LogP | -3.783 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 71.4438 |
nHD | 1 | BPOL | 42.2482 |
QED | 0.432 |
Synth | 2.724 |
Natural Product Likeliness | 1.59 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.016 |
HIA | 0.061 |
CACO-2 | -6.347 |
MDCK | 0.0100045 |
BBB | 0.344 |
PPB | 0.0844967 |
VDSS | 0.674 |
FU | 0.933006 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.137 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.028 |
CL | 5.987 |
T12 | 0.541 |
hERG | 0.031 |
Ames | 0.357 |
ROA | 0.096 |
SkinSen | 0.422 |
Carcinogencity | 0.071 |
EI | 0.091 |
Respiratory | 0.211 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.817118 |