Chemoinformaics analysis of Ouabain
Molecular Weight | 584.659 | nRot | 4 |
Heavy Atom Molecular Weight | 540.307 | nRig | 31 |
Exact Molecular Weight | 584.283 | nRing | 6 |
Solubility: LogS | -2 | nHRing | 2 |
Solubility: LogP | -1.048 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | 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 | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 87.3929 |
nHD | 8 | BPOL | 50.2171 |
QED | 0.204 |
Synth | 5.712 |
Natural Product Likeliness | 2.802 |
NR-PPAR-gamma | 0.407 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.728 |
HIA | 0.99 |
CACO-2 | -6.413 |
MDCK | 0.000158636 |
BBB | 0.218 |
PPB | 0.602685 |
VDSS | 0.38 |
FU | 0.304371 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.235 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.15 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.063 |
CL | 1.538 |
T12 | 0.138 |
hERG | 0.117 |
Ames | 0.069 |
ROA | 0.996 |
SkinSen | 0.023 |
Carcinogencity | 0.496 |
EI | 0.004 |
Respiratory | 0.514 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.753429 |