Chemoinformaics analysis of N-Methylhuperzine B
Molecular Weight | 270.376 | nRot | 0 |
Heavy Atom Molecular Weight | 248.2 | nRig | 21 |
Exact Molecular Weight | 270.173 | nRing | 4 |
Solubility: LogS | -2.981 | nHRing | 2 |
Solubility: LogP | 2.184 | No. of Aliphatic Rings | 3 |
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 | 1 |
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 | 1 |
No. of Carbon atom | 17 | 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 | 46.0614 |
nHD | 1 | BPOL | 25.2186 |
QED | 0.735 |
Synth | 4.886 |
Natural Product Likeliness | 1.725 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.983 |
HIA | 0.006 |
CACO-2 | -5.021 |
MDCK | 0.0000104 |
BBB | 0.7 |
PPB | 0.500919 |
VDSS | 1.739 |
FU | 0.426008 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.637 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.437 |
CYP2c9-sub | 0.269 |
CYP2d6-inh | 0.409 |
CYP2d6-sub | 0.767 |
CYP3a4-inh | 0.583 |
CYP3a4-sub | 0.887 |
CL | 5.62 |
T12 | 0.721 |
hERG | 0.115 |
Ames | 0.137 |
ROA | 0.714 |
SkinSen | 0.221 |
Carcinogencity | 0.157 |
EI | 0.016 |
Respiratory | 0.951 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.654126 |