Chemoinformaics analysis of Huperzine b
Molecular Weight | 256.349 | nRot | 0 |
Heavy Atom Molecular Weight | 236.189 | nRig | 21 |
Exact Molecular Weight | 256.158 | nRing | 4 |
Solubility: LogS | -2.706 | nHRing | 2 |
Solubility: LogP | 0.976 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 43.0579 |
nHD | 2 | BPOL | 22.0721 |
QED | 0.698 |
Synth | 5.005 |
Natural Product Likeliness | 2.015 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.008 |
CACO-2 | -5.326 |
MDCK | 0.00000845 |
BBB | 0.635 |
PPB | 0.381282 |
VDSS | 1.437 |
FU | 0.430834 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.875 |
CYP2c19-inh | 0.394 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.368 |
CYP2d6-inh | 0.275 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.571 |
CL | 5.129 |
T12 | 0.718 |
hERG | 0.092 |
Ames | 0.205 |
ROA | 0.904 |
SkinSen | 0.328 |
Carcinogencity | 0.055 |
EI | 0.012 |
Respiratory | 0.916 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.611257 |