Chemoinformaics analysis of Lonijaposide D
Molecular Weight | 565.528 | nRot | 12 |
Heavy Atom Molecular Weight | 534.28 | nRig | 23 |
Exact Molecular Weight | 565.18 | nRing | 3 |
Solubility: LogS | -0.703 | nHRing | 3 |
Solubility: LogP | -1.909 | No. of Aliphatic Rings | 2 |
Acid Count | 3 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 75.6166 |
nHD | 6 | BPOL | 41.4894 |
QED | 0.117 |
Synth | 5.335 |
Natural Product Likeliness | 2.225 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.603 |
HIA | 0.999 |
CACO-2 | -6.364 |
MDCK | 0.000156458 |
BBB | 0.641 |
PPB | 0.283289 |
VDSS | 0.286 |
FU | 0.591861 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.006 |
CL | 1.561 |
T12 | 0.917 |
hERG | 0.034 |
Ames | 0.015 |
ROA | 0.43 |
SkinSen | 0.023 |
Carcinogencity | 0.601 |
EI | 0.005 |
Respiratory | 0.32 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.773717 |