Chemoinformaics analysis of 8-azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate
Molecular Weight | 277.32 | nRot | 3 |
Heavy Atom Molecular Weight | 258.168 | nRig | 16 |
Exact Molecular Weight | 277.131 | nRing | 3 |
Solubility: LogS | -2.268 | nHRing | 2 |
Solubility: LogP | 1.847 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 42.0271 |
nHD | 2 | BPOL | 23.9709 |
QED | 0.825 |
Synth | 3.824 |
Natural Product Likeliness | 1.101 |
NR-PPAR-gamma | 0.379 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.299 |
HIA | 0.035 |
CACO-2 | -4.669 |
MDCK | 0.0000108 |
BBB | 0.084 |
PPB | 0.336527 |
VDSS | 3.809 |
FU | 0.585144 |
CYP1A2-inh | 0.23 |
CYP1A2-sub | 0.821 |
CYP2c19-inh | 0.396 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.622 |
CYP2d6-inh | 0.507 |
CYP2d6-sub | 0.827 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.269 |
CL | 11.323 |
T12 | 0.799 |
hERG | 0.667 |
Ames | 0.041 |
ROA | 0.053 |
SkinSen | 0.396 |
Carcinogencity | 0.144 |
EI | 0.019 |
Respiratory | 0.885 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.821627 |