Chemoinformaics analysis of Huperzine A
Molecular Weight | 242.322 | nRot | 0 |
Heavy Atom Molecular Weight | 224.178 | nRig | 17 |
Exact Molecular Weight | 242.142 | nRing | 3 |
Solubility: LogS | -2.461 | nHRing | 1 |
Solubility: LogP | 1.669 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 40.0543 |
nHD | 2 | BPOL | 18.9257 |
QED | 0.684 |
Synth | 4.941 |
Natural Product Likeliness | 2.321 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.685 |
HIA | 0.007 |
CACO-2 | -5.346 |
MDCK | 0.00000849 |
BBB | 0.084 |
PPB | 0.834974 |
VDSS | 1.95 |
FU | 0.152049 |
CYP1A2-inh | 0.183 |
CYP1A2-sub | 0.683 |
CYP2c19-inh | 0.385 |
CYP2c19-sub | 0.195 |
CYP2c9-inh | 0.26 |
CYP2c9-sub | 0.157 |
CYP2d6-inh | 0.085 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.691 |
CYP3a4-sub | 0.546 |
CL | 6.179 |
T12 | 0.837 |
hERG | 0.019 |
Ames | 0.262 |
ROA | 0.571 |
SkinSen | 0.089 |
Carcinogencity | 0.368 |
EI | 0.012 |
Respiratory | 0.963 |
NR-Aromatase | 0.575 |
Antiviral | No |
Prediction | 0.591416 |