Chemoinformaics analysis of Deacetylasperuloside
Molecular Weight | 372.326 | nRot | 4 |
Heavy Atom Molecular Weight | 352.166 | nRig | 20 |
Exact Molecular Weight | 372.106 | nRing | 4 |
Solubility: LogS | -0.539 | nHRing | 3 |
Solubility: LogP | -1.682 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 48.0759 |
nHD | 5 | BPOL | 27.8761 |
QED | 0.257 |
Synth | 4.967 |
Natural Product Likeliness | 3.095 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.038 |
HIA | 0.938 |
CACO-2 | -5.799 |
MDCK | 0.000204364 |
BBB | 0.57 |
PPB | 0.209814 |
VDSS | 0.316 |
FU | 0.638298 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.143 |
CL | 1.607 |
T12 | 0.523 |
hERG | 0.005 |
Ames | 0.658 |
ROA | 0.828 |
SkinSen | 0.027 |
Carcinogencity | 0.938 |
EI | 0.01 |
Respiratory | 0.85 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.634978 |