Chemoinformaics analysis of Allium-Lectin
Molecular Weight | 1956.83 | nRot | 97 |
Heavy Atom Molecular Weight | 1748.18 | nRig | 21 |
Exact Molecular Weight | 1955.48 | nRing | 2 |
Solubility: LogS | -1.88 | nHRing | 2 |
Solubility: LogP | 24.645 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 343 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 136 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 207 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 110 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 346.002 |
nHD | 8 | BPOL | 239.212 |
QED | 0.013 |
Synth | 7.855 |
Natural Product Likeliness | 0.56 |
NR-PPAR-gamma | 0.096 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.428 |
HIA | 0.537 |
CACO-2 | -5.522 |
MDCK | 0.00000000691 |
BBB | 0 |
PPB | 1.24237 |
VDSS | 0.82 |
FU | 0.00183632 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.012 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 1 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.002 |
CL | 1.362 |
T12 | 0.001 |
hERG | 0.093 |
Ames | 0.004 |
ROA | 0.06 |
SkinSen | 0.982 |
Carcinogencity | 0.002 |
EI | 0.002 |
Respiratory | 0.078 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.817634 |