Chemoinformaics analysis of 1-o-feruloyl-beta-d-glucose
Molecular Weight | 226.316 | nRot | 6 |
Heavy Atom Molecular Weight | 204.14 | nRig | 16 |
Exact Molecular Weight | 226.157 | nRing | 1 |
Solubility: LogS | -4.004 | nHRing | 0 |
Solubility: LogP | 2.437 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 38.7854 |
nHD | 0 | BPOL | 25.5426 |
QED | 0.643 |
Synth | 2.457 |
Natural Product Likeliness | 0.616 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.148 |
HIA | 0.009 |
CACO-2 | -4.774 |
MDCK | 0.0000295 |
BBB | 0.861 |
PPB | 0.878946 |
VDSS | 0.613 |
FU | 0.0872556 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.9 |
CYP2c19-sub | 0.496 |
CYP2c9-inh | 0.477 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.745 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.291 |
CL | 4.651 |
T12 | 0.32 |
hERG | 0.055 |
Ames | 0.894 |
ROA | 0.133 |
SkinSen | 0.15 |
Carcinogencity | 0.93 |
EI | 0.859 |
Respiratory | 0.908 |
NR-Aromatase | 0.083 |
Antiviral | Yes |
Prediction | 0.767426 |