Chemoinformaics analysis of Oxymatrine
Molecular Weight | 264.369 | nRot | 0 |
Heavy Atom Molecular Weight | 240.177 | nRig | 21 |
Exact Molecular Weight | 264.184 | nRing | 4 |
Solubility: LogS | -0.135 | nHRing | 4 |
Solubility: LogP | 0.179 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.857 |
nHD | 0 | BPOL | 28.663 |
QED | 0.495 |
Synth | 4.636 |
Natural Product Likeliness | 1.628 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.986 |
CACO-2 | -5.554 |
MDCK | 0.0000134 |
BBB | 0.158 |
PPB | 0.106183 |
VDSS | 0.96 |
FU | 0.827481 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.39 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.358 |
CL | 10.769 |
T12 | 0.945 |
hERG | 0.017 |
Ames | 0.026 |
ROA | 0.074 |
SkinSen | 0.663 |
Carcinogencity | 0.81 |
EI | 0.077 |
Respiratory | 0.591 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.727534 |