Chemoinformaics analysis of Gymnaconitine
Molecular Weight | 597.749 | nRot | 9 |
Heavy Atom Molecular Weight | 550.373 | nRig | 32 |
Exact Molecular Weight | 597.33 | nRing | 7 |
Solubility: LogS | -4.711 | nHRing | 1 |
Solubility: LogP | 2.302 | 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 | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 95.6353 |
nHD | 2 | BPOL | 58.4087 |
QED | 0.328 |
Synth | 6.962 |
Natural Product Likeliness | 2.783 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.927 |
HIA | 0.559 |
CACO-2 | -5.015 |
MDCK | 0.0000329 |
BBB | 0.667 |
PPB | 0.318145 |
VDSS | 1.836 |
FU | 0.293212 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.193 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.686 |
CYP3a4-sub | 0.661 |
CL | 10.724 |
T12 | 0.029 |
hERG | 0.858 |
Ames | 0.053 |
ROA | 0.398 |
SkinSen | 0.016 |
Carcinogencity | 0.017 |
EI | 0.004 |
Respiratory | 0.968 |
NR-Aromatase | 0.809 |
Antiviral | Yes |
Prediction | 0.818448 |