Chemoinformaics analysis of Mesaconitine
Molecular Weight | 631.719 | nRot | 8 |
Heavy Atom Molecular Weight | 586.359 | nRig | 32 |
Exact Molecular Weight | 631.299 | nRing | 7 |
Solubility: LogS | -3.599 | nHRing | 1 |
Solubility: LogP | 1.038 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 95.0377 |
nHD | 3 | BPOL | 59.0063 |
QED | 0.337 |
Synth | 7.266 |
Natural Product Likeliness | 3.077 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.971 |
HIA | 0.988 |
CACO-2 | -5.383 |
MDCK | 0.000104973 |
BBB | 0.081 |
PPB | 0.143476 |
VDSS | 0.887 |
FU | 0.667597 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.473 |
CL | 4.233 |
T12 | 0.008 |
hERG | 0.495 |
Ames | 0.05 |
ROA | 0.655 |
SkinSen | 0.012 |
Carcinogencity | 0.007 |
EI | 0.002 |
Respiratory | 0.971 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.909236 |