Chemoinformaics analysis of Benzyl isoferulate
Molecular Weight | 284.311 | nRot | 5 |
Heavy Atom Molecular Weight | 268.183 | nRig | 14 |
Exact Molecular Weight | 284.105 | nRing | 2 |
Solubility: LogS | -4.248 | nHRing | 0 |
Solubility: LogP | 3.07 | 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 | 1.833 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.915 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.023 |
HIA | 0.006 |
CACO-2 | -4.73 |
MDCK | 0.0000204 |
BBB | 0.261 |
PPB | 0.972621 |
VDSS | 0.348 |
FU | 0.0301489 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.967 |
CYP2c19-sub | 0.109 |
CYP2c9-inh | 0.877 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.842 |
CYP2d6-sub | 0.779 |
CYP3a4-inh | 0.82 |
CYP3a4-sub | 0.385 |
CL | 12.277 |
T12 | 0.859 |
hERG | 0.088 |
Ames | 0.378 |
ROA | 0.017 |
SkinSen | 0.87 |
Carcinogencity | 0.525 |
EI | 0.974 |
Respiratory | 0.076 |
NR-Aromatase | 0.347 |
Antiviral | Yes |
Prediction | 0.591448 |