Chemoinformaics analysis of Xyloccensin E
Molecular Weight | 702.706 | nRot | 7 |
Heavy Atom Molecular Weight | 660.37 | nRig | 38 |
Exact Molecular Weight | 702.252 | nRing | 8 |
Solubility: LogS | -5.044 | nHRing | 4 |
Solubility: LogP | 2.208 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 15 | No. of Arom Bond | 5 |
nHA | 15 | APOL | 98.4853 |
nHD | 0 | BPOL | 63.8347 |
QED | 0.299 |
Synth | 7.748 |
Natural Product Likeliness | 1.76 |
NR-PPAR-gamma | 0.018 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.71 |
HIA | 0.103 |
CACO-2 | -5.357 |
MDCK | 0.000105107 |
BBB | 0.522 |
PPB | 0.596362 |
VDSS | 1.295 |
FU | 0.267899 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.883 |
CL | 1.29 |
T12 | 0.284 |
hERG | 0.074 |
Ames | 0.991 |
ROA | 0.999 |
SkinSen | 0.576 |
Carcinogencity | 0.869 |
EI | 0.067 |
Respiratory | 0.962 |
NR-Aromatase | 0.331 |
Antiviral | Yes |
Prediction | 0.916293 |