Chemoinformaics analysis of Huperzinine
Molecular Weight | 270.376 | nRot | 2 |
Heavy Atom Molecular Weight | 248.2 | nRig | 17 |
Exact Molecular Weight | 270.173 | nRing | 3 |
Solubility: LogS | -3.166 | nHRing | 1 |
Solubility: LogP | 2.052 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 46.0614 |
nHD | 1 | BPOL | 25.2186 |
QED | 0.838 |
Synth | 5.206 |
Natural Product Likeliness | 1.899 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.448 |
Pgp-sub | 0.409 |
HIA | 0.039 |
CACO-2 | -4.922 |
MDCK | 0.0000117 |
BBB | 0.36 |
PPB | 0.601871 |
VDSS | 2.177 |
FU | 0.441105 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.315 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.175 |
CYP2c9-sub | 0.346 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.724 |
CYP3a4-sub | 0.897 |
CL | 4.967 |
T12 | 0.728 |
hERG | 0.033 |
Ames | 0.034 |
ROA | 0.212 |
SkinSen | 0.07 |
Carcinogencity | 0.084 |
EI | 0.014 |
Respiratory | 0.929 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.637949 |