Chemoinformaics analysis of BENZYL-FERULATE
Molecular Weight | 284.311 | nRot | 5 |
Heavy Atom Molecular Weight | 268.183 | nRig | 14 |
Exact Molecular Weight | 284.105 | nRing | 2 |
Solubility: LogS | -3.677 | nHRing | 0 |
Solubility: LogP | 3.401 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 42.2667 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.677 |
Synth | 1.808 |
Natural Product Likeliness | 0.431 |
NR-PPAR-gamma | 0.748 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.263 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.785 |
MDCK | 0.0000275 |
BBB | 0.59 |
PPB | 0.983888 |
VDSS | 0.453 |
FU | 0.0239436 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.794 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.245 |
CYP2c9-inh | 0.875 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.803 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.47 |
CYP3a4-sub | 0.467 |
CL | 12.8 |
T12 | 0.918 |
hERG | 0.26 |
Ames | 0.439 |
ROA | 0.111 |
SkinSen | 0.945 |
Carcinogencity | 0.236 |
EI | 0.632 |
Respiratory | 0.293 |
NR-Aromatase | 0.408 |
Antiviral | Yes |
Prediction | 0.592448 |