Chemoinformaics analysis of Shinjulactone E
Molecular Weight | 392.404 | nRot | 0 |
Heavy Atom Molecular Weight | 368.212 | nRig | 27 |
Exact Molecular Weight | 392.147 | nRing | 5 |
Solubility: LogS | -4.087 | nHRing | 2 |
Solubility: LogP | 0.693 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 55.819 |
nHD | 4 | BPOL | 29.285 |
QED | 0.282 |
Synth | 6.77 |
Natural Product Likeliness | 3.074 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.885 |
HIA | 0.835 |
CACO-2 | -5.661 |
MDCK | 0.000064 |
BBB | 0.438 |
PPB | 0.513688 |
VDSS | 0.868 |
FU | 0.651098 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.267 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.117 |
CL | 1.992 |
T12 | 0.152 |
hERG | 0.023 |
Ames | 0.295 |
ROA | 0.957 |
SkinSen | 0.4 |
Carcinogencity | 0.47 |
EI | 0.017 |
Respiratory | 0.987 |
NR-Aromatase | 0.675 |
Antiviral | Yes |
Prediction | 0.567776 |