Chemoinformaics analysis of LIGNIN
Molecular Weight | 509.429 | nRot | 5 |
Heavy Atom Molecular Weight | 496.325 | nRig | 23 |
Exact Molecular Weight | 508.994 | nRing | 3 |
Solubility: LogS | -1.059 | nHRing | 0 |
Solubility: LogP | 0.059 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 102.464 |
nHD | 2 | BPOL | 30.6677 |
QED | 0.426 |
Synth | 3.332 |
Natural Product Likeliness | -0.718 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.055 |
Pgp-sub | 0.001 |
HIA | 0.087 |
CACO-2 | -4.774 |
MDCK | 0.0000188 |
BBB | 0.001 |
PPB | 0.998379 |
VDSS | 0.179 |
FU | 0.0104382 |
CYP1A2-inh | 0.472 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.384 |
CYP2c9-inh | 0.284 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.196 |
CYP2d6-sub | 0.275 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.059 |
CL | 0.996 |
T12 | 0.15 |
hERG | 0.004 |
Ames | 0.171 |
ROA | 0.009 |
SkinSen | 0.659 |
Carcinogencity | 0.124 |
EI | 0.093 |
Respiratory | 0.583 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.571979 |