Chemoinformaics analysis of Adonitoxin
Molecular Weight | 550.645 | nRot | 4 |
Heavy Atom Molecular Weight | 508.309 | nRig | 32 |
Exact Molecular Weight | 550.278 | nRing | 6 |
Solubility: LogS | -2.772 | nHRing | 2 |
Solubility: LogP | 0.244 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 84.4553 |
nHD | 5 | BPOL | 49.0787 |
QED | 0.239 |
Synth | 5.537 |
Natural Product Likeliness | 2.864 |
NR-PPAR-gamma | 0.864 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.098 |
HIA | 0.962 |
CACO-2 | -5.84 |
MDCK | 0.0000684 |
BBB | 0.836 |
PPB | 0.683387 |
VDSS | 0.893 |
FU | 0.22939 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.35 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.327 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.348 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.241 |
CYP3a4-sub | 0.077 |
CL | 5.941 |
T12 | 0.085 |
hERG | 0.061 |
Ames | 0.055 |
ROA | 0.957 |
SkinSen | 0.039 |
Carcinogencity | 0.29 |
EI | 0.005 |
Respiratory | 0.819 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.745753 |