Chemoinformaics analysis of Lignandiglucoside
Molecular Weight | 686.704 | nRot | 15 |
Heavy Atom Molecular Weight | 640.336 | nRig | 24 |
Exact Molecular Weight | 686.279 | nRing | 4 |
Solubility: LogS | -1.51 | nHRing | 2 |
Solubility: LogP | -1.843 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 96.9445 |
nHD | 10 | BPOL | 56.5635 |
QED | 0.095 |
Synth | 4.901 |
Natural Product Likeliness | 0.999 |
NR-PPAR-gamma | 0.07 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.844 |
HIA | 0.997 |
CACO-2 | -6.369 |
MDCK | 0.000186385 |
BBB | 0.326 |
PPB | 0.624224 |
VDSS | 0.299 |
FU | 0.224626 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.504 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.326 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.021 |
CL | 1.256 |
T12 | 0.581 |
hERG | 0.104 |
Ames | 0.127 |
ROA | 0.046 |
SkinSen | 0.021 |
Carcinogencity | 0.045 |
EI | 0.005 |
Respiratory | 0.008 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.886447 |