Chemoinformaics analysis of 4,5,16-TRIMETHOXY-10-AZATRICYCLO[11.4.0.02,7]HEPTADECA-1(13),2,4,6,14,16-HEXAENE
Molecular Weight | 313.397 | nRot | 3 |
Heavy Atom Molecular Weight | 290.213 | nRig | 19 |
Exact Molecular Weight | 313.168 | nRing | 3 |
Solubility: LogS | -3.332 | nHRing | 1 |
Solubility: LogP | 3.079 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 50.5722 |
nHD | 1 | BPOL | 28.8518 |
QED | 0.945 |
Synth | 2.565 |
Natural Product Likeliness | 0.233 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.893 |
Pgp-sub | 0.98 |
HIA | 0.003 |
CACO-2 | -4.986 |
MDCK | 0.0000301 |
BBB | 0.978 |
PPB | 0.815932 |
VDSS | 2.47 |
FU | 0.0494789 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.137 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.811 |
CYP2d6-inh | 0.961 |
CYP2d6-sub | 0.959 |
CYP3a4-inh | 0.434 |
CYP3a4-sub | 0.854 |
CL | 7.084 |
T12 | 0.36 |
hERG | 0.899 |
Ames | 0.322 |
ROA | 0.373 |
SkinSen | 0.82 |
Carcinogencity | 0.025 |
EI | 0.014 |
Respiratory | 0.808 |
NR-Aromatase | 0.381 |
Antiviral | Yes |
Prediction | 0.625964 |