Chemoinformaics analysis of Globoside
Molecular Weight | 1353.77 | nRot | 52 |
Heavy Atom Molecular Weight | 1224.75 | nRig | 27 |
Exact Molecular Weight | 1352.89 | nRing | 4 |
Solubility: LogS | -2.524 | nHRing | 4 |
Solubility: LogP | 6.948 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 222 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 94 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 128 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 69 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 221.226 |
nHD | 15 | BPOL | 145.174 |
QED | 0.029 |
Synth | 6.658 |
Natural Product Likeliness | 0.799 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.124 |
Pgp-sub | 0.764 |
HIA | 0.999 |
CACO-2 | -6.104 |
MDCK | 0.00000291 |
BBB | 0.001 |
PPB | 1.0144 |
VDSS | 0.06 |
FU | 0.0563 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.001 |
CL | 0.638 |
T12 | 0.392 |
hERG | 0.42 |
Ames | 0.107 |
ROA | 0.01 |
SkinSen | 0.961 |
Carcinogencity | 0.001 |
EI | 0.004 |
Respiratory | 0.028 |
NR-Aromatase | 0.16 |
Antiviral | Yes |
Prediction | 0.73488 |