Chemoinformaics analysis of Cardenolide B-3
Molecular Weight | 856.956 | nRot | 10 |
Heavy Atom Molecular Weight | 792.444 | nRig | 45 |
Exact Molecular Weight | 856.409 | nRing | 9 |
Solubility: LogS | -2.008 | nHRing | 5 |
Solubility: LogP | -0.611 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 42 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 127.251 |
nHD | 8 | BPOL | 80.6973 |
QED | 0.11 |
Synth | 6.81 |
Natural Product Likeliness | 2.553 |
NR-PPAR-gamma | 0.88 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.047 |
Pgp-sub | 0.13 |
HIA | 0.987 |
CACO-2 | -6.225 |
MDCK | 0.000143011 |
BBB | 0.089 |
PPB | 0.797375 |
VDSS | 0.109 |
FU | 0.189613 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.203 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.13 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.051 |
CL | 0.34 |
T12 | 0.031 |
hERG | 0.44 |
Ames | 0.115 |
ROA | 0.988 |
SkinSen | 0.022 |
Carcinogencity | 0.141 |
EI | 0.002 |
Respiratory | 0.96 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.789495 |