Chemoinformaics analysis of METHYL FERULATE
Molecular Weight | 208.213 | nRot | 3 |
Heavy Atom Molecular Weight | 196.117 | nRig | 8 |
Exact Molecular Weight | 208.074 | nRing | 1 |
Solubility: LogS | -2.16 | nHRing | 0 |
Solubility: LogP | 2.269 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 29.5795 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.605 |
Synth | 1.913 |
Natural Product Likeliness | 0.927 |
NR-PPAR-gamma | 0.325 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.037 |
HIA | 0.029 |
CACO-2 | -4.572 |
MDCK | 0.0000196 |
BBB | 0.948 |
PPB | 0.905017 |
VDSS | 0.544 |
FU | 0.0891733 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.637 |
CYP2c19-sub | 0.728 |
CYP2c9-inh | 0.377 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.379 |
CL | 11.438 |
T12 | 0.919 |
hERG | 0.049 |
Ames | 0.269 |
ROA | 0.61 |
SkinSen | 0.903 |
Carcinogencity | 0.405 |
EI | 0.275 |
Respiratory | 0.747 |
NR-Aromatase | 0.335 |
Antiviral | No |
Prediction | 0.660124 |