Chemoinformaics analysis of Desoxycabufiline
Molecular Weight | 520.798 | nRot | 23 |
Heavy Atom Molecular Weight | 468.382 | nRig | 11 |
Exact Molecular Weight | 520.392 | nRing | 1 |
Solubility: LogS | -1.725 | nHRing | 1 |
Solubility: LogP | 1.942 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 95.5292 |
nHD | 0 | BPOL | 56.5068 |
QED | 0.837 |
Synth | 2.58 |
Natural Product Likeliness | 0.017 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.516 |
HIA | 0.004 |
CACO-2 | -4.629 |
MDCK | 0.00000874 |
BBB | 0.965 |
PPB | 0.27323 |
VDSS | 1.786 |
FU | 0.725233 |
CYP1A2-inh | 0.693 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.514 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.735 |
CYP2d6-inh | 0.851 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.595 |
CL | 10.98 |
T12 | 0.842 |
hERG | 0.099 |
Ames | 0.014 |
ROA | 0.913 |
SkinSen | 0.461 |
Carcinogencity | 0.093 |
EI | 0.08 |
Respiratory | 0.731 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.582892 |