Chemoinformaics analysis of ETHYL 4-[(1S,7R,13R,15R)-3-HYDROXY-5-OXO-7-PHENYL-13-[(E)-2-PHENYLETHENYL]-8,12,14-TRIOXATETRACYCLO[11.3.1.02,11.04,9]HEPTADECA-2,4(9),10-TRIEN-15-YL]BUTANOATE
Molecular Weight | 554.639 | nRot | 8 |
Heavy Atom Molecular Weight | 520.367 | nRig | 5 |
Exact Molecular Weight | 554.23 | nRing | 6 |
Solubility: LogS | -3.142 | nHRing | 3 |
Solubility: LogP | 3.377 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 7 | APOL | 85.065 |
nHD | 1 | BPOL | 42.789 |
QED | 0.329 |
Synth | 4.046 |
Natural Product Likeliness | 2.503 |
NR-PPAR-gamma | 0.75 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.821 |
CACO-2 | -4.217 |
MDCK | 0.0000168 |
BBB | 0.011 |
PPB | 0.999311 |
VDSS | 1.16 |
FU | 0.0175387 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.964 |
CYP2c19-sub | 0.568 |
CYP2c9-inh | 0.892 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.917 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.899 |
CYP3a4-sub | 0.328 |
CL | 4.919 |
T12 | 0.362 |
hERG | 0.007 |
Ames | 0.666 |
ROA | 0.928 |
SkinSen | 0.979 |
Carcinogencity | 0.761 |
EI | 0.988 |
Respiratory | 0.922 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.822435 |