Chemoinformaics analysis of (8z)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione
Molecular Weight | 542.578 | nRot | 5 |
Heavy Atom Molecular Weight | 504.274 | nRig | 28 |
Exact Molecular Weight | 542.236 | nRing | 4 |
Solubility: LogS | -2.383 | nHRing | 3 |
Solubility: LogP | 0.437 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 78.3821 |
nHD | 5 | BPOL | 48.5379 |
QED | 0.219 |
Synth | 6.716 |
Natural Product Likeliness | 2.743 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.031 |
Pgp-sub | 0.769 |
HIA | 0.949 |
CACO-2 | -5.612 |
MDCK | 0.000176417 |
BBB | 0.16 |
PPB | 0.46993 |
VDSS | 0.593 |
FU | 0.387351 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.287 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.484 |
CL | 1.815 |
T12 | 0.818 |
hERG | 0.015 |
Ames | 0.388 |
ROA | 0.553 |
SkinSen | 0.043 |
Carcinogencity | 0.948 |
EI | 0.009 |
Respiratory | 0.462 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.590392 |