Chemoinformaics analysis of Ekeberginine
Molecular Weight | 293.366 | nRot | 4 |
Heavy Atom Molecular Weight | 274.214 | nRig | 17 |
Exact Molecular Weight | 293.142 | nRing | 3 |
Solubility: LogS | -5.446 | nHRing | 1 |
Solubility: LogP | 5.337 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 47.1031 |
nHD | 1 | BPOL | 22.2349 |
QED | 0.562 |
Synth | 2.616 |
Natural Product Likeliness | 1.32 |
NR-PPAR-gamma | 0.816 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.105 |
Pgp-sub | 0.008 |
HIA | 0.017 |
CACO-2 | -4.928 |
MDCK | 0.0000131 |
BBB | 0.444 |
PPB | 0.909592 |
VDSS | 1.981 |
FU | 0.0425346 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.83 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.306 |
CYP2c9-inh | 0.859 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.709 |
CYP2d6-sub | 0.767 |
CYP3a4-inh | 0.685 |
CYP3a4-sub | 0.18 |
CL | 5.374 |
T12 | 0.215 |
hERG | 0.029 |
Ames | 0.202 |
ROA | 0.084 |
SkinSen | 0.933 |
Carcinogencity | 0.578 |
EI | 0.887 |
Respiratory | 0.973 |
NR-Aromatase | 0.213 |
Antiviral | Yes |
Prediction | 0.633216 |