Chemoinformaics analysis of Xyloccensin B
Molecular Weight | 672.812 | nRot | 9 |
Heavy Atom Molecular Weight | 620.396 | nRig | 31 |
Exact Molecular Weight | 672.351 | nRing | 6 |
Solubility: LogS | -5.147 | nHRing | 4 |
Solubility: LogP | 4.96 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 105.285 |
nHD | 1 | BPOL | 66.0548 |
QED | 0.266 |
Synth | 7.026 |
Natural Product Likeliness | 2.017 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.002 |
HIA | 0.043 |
CACO-2 | -5.099 |
MDCK | 0.0000625 |
BBB | 0.78 |
PPB | 0.906448 |
VDSS | 1.995 |
FU | 0.0622639 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.489 |
CYP2c9-inh | 0.455 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.861 |
CYP3a4-sub | 0.675 |
CL | 15.396 |
T12 | 0.012 |
hERG | 0.077 |
Ames | 0.011 |
ROA | 0.998 |
SkinSen | 0.02 |
Carcinogencity | 0.031 |
EI | 0.006 |
Respiratory | 0.974 |
NR-Aromatase | 0.43 |
Antiviral | Yes |
Prediction | 0.850087 |