Chemoinformaics analysis of Cardenolide 2
Molecular Weight | 532.63 | nRot | 4 |
Heavy Atom Molecular Weight | 492.31 | nRig | 32 |
Exact Molecular Weight | 532.267 | nRing | 6 |
Solubility: LogS | -3.074 | nHRing | 2 |
Solubility: LogP | 1.328 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 82.3197 |
nHD | 4 | BPOL | 47.0723 |
QED | 0.291 |
Synth | 5.743 |
Natural Product Likeliness | 2.85 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.996 |
HIA | 0.844 |
CACO-2 | -5.967 |
MDCK | 0.0000279 |
BBB | 0.752 |
PPB | 0.660221 |
VDSS | 0.673 |
FU | 0.246319 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.185 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.719 |
CYP3a4-sub | 0.485 |
CL | 6.612 |
T12 | 0.157 |
hERG | 0.279 |
Ames | 0.211 |
ROA | 0.835 |
SkinSen | 0.453 |
Carcinogencity | 0.886 |
EI | 0.008 |
Respiratory | 0.952 |
NR-Aromatase | 0.933 |
Antiviral | Yes |
Prediction | 0.732725 |