Chemoinformaics analysis of Dysoxylic acid B
Molecular Weight | 512.731 | nRot | 6 |
Heavy Atom Molecular Weight | 464.347 | nRig | 26 |
Exact Molecular Weight | 512.35 | nRing | 5 |
Solubility: LogS | -4.925 | nHRing | 0 |
Solubility: LogP | 4.227 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 89.4561 |
nHD | 1 | BPOL | 52.4939 |
QED | 0.311 |
Synth | 5.284 |
Natural Product Likeliness | 3.5 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.03 |
CACO-2 | -5.157 |
MDCK | 0.0000194 |
BBB | 0.959 |
PPB | 0.997385 |
VDSS | 0.675 |
FU | 0.034182 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.464 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.235 |
CYP3a4-sub | 0.166 |
CL | 4.605 |
T12 | 0.119 |
hERG | 0.004 |
Ames | 0.006 |
ROA | 0.073 |
SkinSen | 0.011 |
Carcinogencity | 0.166 |
EI | 0.064 |
Respiratory | 0.952 |
NR-Aromatase | 0.671 |
Antiviral | Yes |
Prediction | 0.70165 |