Chemoinformaics analysis of LIGNOCERYL-FERULATE
Molecular Weight | 530.834 | nRot | 26 |
Heavy Atom Molecular Weight | 472.37 | nRig | 8 |
Exact Molecular Weight | 530.434 | nRing | 1 |
Solubility: LogS | -7.308 | nHRing | 0 |
Solubility: LogP | 11.763 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 98.662 |
nHD | 1 | BPOL | 62.526 |
QED | 0.073 |
Synth | 2.414 |
Natural Product Likeliness | 0.4 |
NR-PPAR-gamma | 0.7 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.19 |
HIA | 0.003 |
CACO-2 | -5.288 |
MDCK | 0.00000779 |
BBB | 0.005 |
PPB | 1.01553 |
VDSS | 6.325 |
FU | 0.00662928 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.15 |
CYP2c19-inh | 0.17 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.273 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.037 |
CL | 4.922 |
T12 | 0.088 |
hERG | 0.942 |
Ames | 0.012 |
ROA | 0.017 |
SkinSen | 0.988 |
Carcinogencity | 0.032 |
EI | 0.906 |
Respiratory | 0.656 |
NR-Aromatase | 0.241 |
Antiviral | No |
Prediction | 0.615106 |