Chemoinformaics analysis of galactose glycosphingolipid
Molecular Weight | 674.017 | nRot | 32 |
Heavy Atom Molecular Weight | 598.417 | nRig | 7 |
Exact Molecular Weight | 673.549 | nRing | 1 |
Solubility: LogS | -2.346 | nHRing | 1 |
Solubility: LogP | 7.97 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 75 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 120.985 |
nHD | 6 | BPOL | 80.1505 |
QED | 0.043 |
Synth | 4.245 |
Natural Product Likeliness | 0.928 |
NR-PPAR-gamma | 0.68 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.058 |
HIA | 0.426 |
CACO-2 | -5.439 |
MDCK | 0.000012 |
BBB | 0.008 |
PPB | 0.966346 |
VDSS | 0.857 |
FU | 0.01941 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.011 |
CL | 2.106 |
T12 | 0.068 |
hERG | 0.538 |
Ames | 0.174 |
ROA | 0.007 |
SkinSen | 0.956 |
Carcinogencity | 0.016 |
EI | 0.008 |
Respiratory | 0.367 |
NR-Aromatase | 0.29 |
Antiviral | Yes |
Prediction | 0.71514 |