Chemoinformaics analysis of (3R,7R,11R,15R)-3,11-BIS[(5R)-2-AMINO-4,5-DIHYDRO-1H-IMIDAZOL-5-YL]-7,15-DIMETHYL-1,9-DIOXACYCLOHEXADECANE-2,10-DIONE
Molecular Weight | 450.584 | nRot | 2 |
Heavy Atom Molecular Weight | 412.28 | nRig | 28 |
Exact Molecular Weight | 450.295 | nRing | 3 |
Solubility: LogS | -2.832 | nHRing | 3 |
Solubility: LogP | 2.198 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 6 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 71.8861 |
nHD | 4 | BPOL | 45.6099 |
QED | 0.444 |
Synth | 5.314 |
Natural Product Likeliness | 0.873 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 1 |
HIA | 0.004 |
CACO-2 | -5.565 |
MDCK | 0.0000156 |
BBB | 0.253 |
PPB | 0.346219 |
VDSS | 0.706 |
FU | 0.641482 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.918 |
CYP2d6-sub | 0.521 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.186 |
CL | 9.167 |
T12 | 0.188 |
hERG | 0.404 |
Ames | 0.109 |
ROA | 0.734 |
SkinSen | 0.12 |
Carcinogencity | 0.03 |
EI | 0.005 |
Respiratory | 0.875 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.651809 |