Chemoinformaics analysis of N-METHYL-N-[(1R,3R,7S,8R)-2-OXA-6-AZATRICYCLO[4.2.1.03,7]NONAN-8-YL]ACETAMIDE
Molecular Weight | 196.25 | nRot | 1 |
Heavy Atom Molecular Weight | 180.122 | nRig | 29 |
Exact Molecular Weight | 196.121 | nRing | 3 |
Solubility: LogS | -6.166 | nHRing | 3 |
Solubility: LogP | 4.248 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 31.1727 |
nHD | 0 | BPOL | 22.0753 |
QED | 0.559 |
Synth | 3.079 |
Natural Product Likeliness | 0.566 |
NR-PPAR-gamma | 0.366 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.114 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.837 |
MDCK | 0.0000319 |
BBB | 0.031 |
PPB | 0.933432 |
VDSS | 0.639 |
FU | 0.0495591 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.899 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.624 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.926 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.866 |
CYP3a4-sub | 0.049 |
CL | 16.782 |
T12 | 0.137 |
hERG | 0.013 |
Ames | 0.389 |
ROA | 0.136 |
SkinSen | 0.415 |
Carcinogencity | 0.942 |
EI | 0.071 |
Respiratory | 0.937 |
NR-Aromatase | 0.407 |
Antiviral | No |
Prediction | 0.874604 |