Chemoinformaics analysis of Lyciumin B
Molecular Weight | 896.959 | nRot | 10 |
Heavy Atom Molecular Weight | 844.543 | nRig | 52 |
Exact Molecular Weight | 896.382 | nRing | 7 |
Solubility: LogS | -3.27 | nHRing | 5 |
Solubility: LogP | 0.326 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 44 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 10 | No. of Arom Atom | 18 |
No. of Oxygen atom | 11 | No. of Arom Bond | 20 |
nHA | 11 | APOL | 127.975 |
nHD | 10 | BPOL | 67.9588 |
QED | 0.08 |
Synth | 6.706 |
Natural Product Likeliness | 0.503 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.06 |
HIA | 0.999 |
CACO-2 | -6.815 |
MDCK | 0.00000179 |
BBB | 0.046 |
PPB | 0.777545 |
VDSS | 0.391 |
FU | 0.324101 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.003 |
CL | 1.47 |
T12 | 0.784 |
hERG | 0.018 |
Ames | 0.003 |
ROA | 0.885 |
SkinSen | 0.026 |
Carcinogencity | 0.019 |
EI | 0.003 |
Respiratory | 0.103 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.853276 |