Chemoinformaics analysis of (1r,2s,4s,5r,10r,11s)-5-hydroxy-16-[(1s)-1-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
Molecular Weight | 466.574 | nRot | 2 |
Heavy Atom Molecular Weight | 432.302 | nRig | 32 |
Exact Molecular Weight | 466.236 | nRing | 7 |
Solubility: LogS | -4.864 | nHRing | 3 |
Solubility: LogP | 3.899 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 74.243 |
nHD | 2 | BPOL | 40.185 |
QED | 0.514 |
Synth | 5.68 |
Natural Product Likeliness | 2.765 |
NR-PPAR-gamma | 0.916 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.649 |
HIA | 0.005 |
CACO-2 | -4.802 |
MDCK | 0.0000257 |
BBB | 0.905 |
PPB | 0.86808 |
VDSS | 1.356 |
FU | 0.0772504 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.833 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.808 |
CL | 11.24 |
T12 | 0.364 |
hERG | 0.145 |
Ames | 0.888 |
ROA | 0.909 |
SkinSen | 0.305 |
Carcinogencity | 0.944 |
EI | 0.021 |
Respiratory | 0.966 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.895022 |