Chemoinformaics analysis of (3R,7R,11R,15R)-3,11-BIS[(4R)-2-AMINO-4,5-DIHYDRO-1H-IMIDAZOL-4-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 | -3.109 | nHRing | 3 |
Solubility: LogP | 1.462 | 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 | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.076 |
Pgp-sub | 0.999 |
HIA | 0.006 |
CACO-2 | -5.549 |
MDCK | 0.0000406 |
BBB | 0.343 |
PPB | 0.232821 |
VDSS | 0.643 |
FU | 0.649963 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.932 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.195 |
CL | 13.814 |
T12 | 0.159 |
hERG | 0.205 |
Ames | 0.058 |
ROA | 0.666 |
SkinSen | 0.119 |
Carcinogencity | 0.089 |
EI | 0.006 |
Respiratory | 0.891 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.651809 |