Chemoinformaics analysis of methyl (2r)-8-methyl-3-[(e)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate
Molecular Weight | 329.396 | nRot | 4 |
Heavy Atom Molecular Weight | 306.212 | nRig | 18 |
Exact Molecular Weight | 329.163 | nRing | 3 |
Solubility: LogS | -2.908 | nHRing | 2 |
Solubility: LogP | 2.668 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | 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 | 51.3742 |
nHD | 0 | BPOL | 29.9918 |
QED | 0.626 |
Synth | 4.184 |
Natural Product Likeliness | 1.138 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.918 |
Pgp-sub | 0.018 |
HIA | 0.045 |
CACO-2 | -4.767 |
MDCK | 0.0000195 |
BBB | 0.691 |
PPB | 0.444684 |
VDSS | 1.886 |
FU | 0.527401 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.118 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.898 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.853 |
CL | 11.543 |
T12 | 0.678 |
hERG | 0.629 |
Ames | 0.057 |
ROA | 0.6 |
SkinSen | 0.784 |
Carcinogencity | 0.138 |
EI | 0.01 |
Respiratory | 0.855 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.728103 |