Chemoinformaics analysis of (1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
Molecular Weight | 453.576 | nRot | 5 |
Heavy Atom Molecular Weight | 414.264 | nRig | 24 |
Exact Molecular Weight | 453.273 | nRing | 6 |
Solubility: LogS | -2.189 | nHRing | 1 |
Solubility: LogP | 0.279 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 72.7989 |
nHD | 4 | BPOL | 46.0431 |
QED | 0.446 |
Synth | 7.127 |
Natural Product Likeliness | 3.798 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.752 |
HIA | 0.917 |
CACO-2 | -5.396 |
MDCK | 0.0000633 |
BBB | 0.182 |
PPB | 0.144699 |
VDSS | 1.652 |
FU | 0.732883 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.74 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.249 |
CL | 3.541 |
T12 | 0.027 |
hERG | 0.049 |
Ames | 0.067 |
ROA | 0.194 |
SkinSen | 0.033 |
Carcinogencity | 0.018 |
EI | 0.004 |
Respiratory | 0.975 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.770777 |