Chemoinformaics analysis of Ergotoxine
Molecular Weight | 519.602 | nRot | 3 |
Heavy Atom Molecular Weight | 486.338 | nRig | 36 |
Exact Molecular Weight | 519.248 | nRing | 7 |
Solubility: LogS | -2.832 | nHRing | 5 |
Solubility: LogP | 2.652 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 78.2742 |
nHD | 3 | BPOL | 43.7158 |
QED | 0.558 |
Synth | 4.958 |
Natural Product Likeliness | 1.022 |
NR-PPAR-gamma | 0.04 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.089 |
Pgp-sub | 0.041 |
HIA | 0.456 |
CACO-2 | -5.215 |
MDCK | 0.00000753 |
BBB | 0.699 |
PPB | 0.748537 |
VDSS | 1.425 |
FU | 0.287014 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.392 |
CYP2c19-sub | 0.821 |
CYP2c9-inh | 0.709 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.289 |
CYP3a4-inh | 0.65 |
CYP3a4-sub | 0.939 |
CL | 14.343 |
T12 | 0.726 |
hERG | 0.022 |
Ames | 0.022 |
ROA | 0.697 |
SkinSen | 0.373 |
Carcinogencity | 0.959 |
EI | 0.004 |
Respiratory | 0.432 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.861417 |