Chemoinformaics analysis of Armepavine
Molecular Weight | 313.397 | nRot | 4 |
Heavy Atom Molecular Weight | 290.213 | nRig | 17 |
Exact Molecular Weight | 313.168 | nRing | 3 |
Solubility: LogS | -1.964 | nHRing | 1 |
Solubility: LogP | 2.483 | 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 | 28.2558 |
QED | 0.941 |
Synth | 2.581 |
Natural Product Likeliness | 0.89 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.051 |
Pgp-sub | 0.481 |
HIA | 0.004 |
CACO-2 | -4.559 |
MDCK | 0.0000176 |
BBB | 0.991 |
PPB | 0.675755 |
VDSS | 2.296 |
FU | 0.180034 |
CYP1A2-inh | 0.194 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.22 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.73 |
CYP2d6-inh | 0.758 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.92 |
CL | 13.196 |
T12 | 0.863 |
hERG | 0.648 |
Ames | 0.13 |
ROA | 0.644 |
SkinSen | 0.617 |
Carcinogencity | 0.079 |
EI | 0.011 |
Respiratory | 0.89 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.645841 |