Chemoinformaics analysis of Lonijaposide F
Molecular Weight | 507.492 | nRot | 9 |
Heavy Atom Molecular Weight | 478.26 | nRig | 22 |
Exact Molecular Weight | 507.174 | nRing | 3 |
Solubility: LogS | -0.999 | nHRing | 3 |
Solubility: LogP | -1.773 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 69.339 |
nHD | 5 | BPOL | 38.615 |
QED | 0.182 |
Synth | 5.345 |
Natural Product Likeliness | 2.304 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.574 |
HIA | 0.998 |
CACO-2 | -6.003 |
MDCK | 0.000171238 |
BBB | 0.755 |
PPB | 0.246246 |
VDSS | 0.225 |
FU | 0.696838 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.032 |
CL | 1.606 |
T12 | 0.788 |
hERG | 0.061 |
Ames | 0.021 |
ROA | 0.445 |
SkinSen | 0.033 |
Carcinogencity | 0.821 |
EI | 0.006 |
Respiratory | 0.679 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.765122 |