Chemoinformaics analysis of Mithaconitine
Molecular Weight | 569.695 | nRot | 8 |
Heavy Atom Molecular Weight | 526.351 | nRig | 31 |
Exact Molecular Weight | 569.299 | nRing | 7 |
Solubility: LogS | -3.891 | nHRing | 1 |
Solubility: LogP | 2.001 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 89.6281 |
nHD | 2 | BPOL | 54.3959 |
QED | 0.359 |
Synth | 7.265 |
Natural Product Likeliness | 2.894 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.997 |
HIA | 0.581 |
CACO-2 | -5.43 |
MDCK | 0.000064 |
BBB | 0.14 |
PPB | 0.320354 |
VDSS | 1.675 |
FU | 0.395838 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.663 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.264 |
CYP3a4-inh | 0.556 |
CYP3a4-sub | 0.434 |
CL | 7.668 |
T12 | 0.515 |
hERG | 0.854 |
Ames | 0.027 |
ROA | 0.818 |
SkinSen | 0.1 |
Carcinogencity | 0.015 |
EI | 0.008 |
Respiratory | 0.944 |
NR-Aromatase | 0.557 |
Antiviral | Yes |
Prediction | 0.829137 |