Chemoinformaics analysis of (1s,2s,3s,5s,8r,9s,10r,11s,12s)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Molecular Weight | 348.395 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 24 |
Exact Molecular Weight | 348.157 | nRing | 5 |
Solubility: LogS | -3.376 | nHRing | 1 |
Solubility: LogP | 0.901 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 52.545 |
nHD | 3 | BPOL | 27.549 |
QED | 0.484 |
Synth | 6.604 |
Natural Product Likeliness | 3.266 |
NR-PPAR-gamma | 0.635 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.066 |
HIA | 0.875 |
CACO-2 | -5.928 |
MDCK | 0.000350413 |
BBB | 0.476 |
PPB | 0.440743 |
VDSS | 0.29 |
FU | 0.485575 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.439 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.354 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.03 |
CL | 6.951 |
T12 | 0.189 |
hERG | 0.009 |
Ames | 0.022 |
ROA | 0.92 |
SkinSen | 0.017 |
Carcinogencity | 0.649 |
EI | 0.016 |
Respiratory | 0.952 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.579079 |