Chemoinformaics analysis of Caffeoyl n-tryptophan hexoside
Molecular Weight | 544.513 | nRot | 9 |
Heavy Atom Molecular Weight | 516.289 | nRig | 25 |
Exact Molecular Weight | 544.169 | nRing | 4 |
Solubility: LogS | -2.394 | nHRing | 2 |
Solubility: LogP | 0.189 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 11 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 73.1122 |
nHD | 8 | BPOL | 35.0338 |
QED | 0.057 |
Synth | 4.398 |
Natural Product Likeliness | 1.177 |
NR-PPAR-gamma | 0.099 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.979 |
HIA | 0.879 |
CACO-2 | -6.044 |
MDCK | 0.00000683 |
BBB | 0.643 |
PPB | 0.869956 |
VDSS | 0.318 |
FU | 0.446221 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.463 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.056 |
CL | 2.798 |
T12 | 0.886 |
hERG | 0.11 |
Ames | 0.471 |
ROA | 0.598 |
SkinSen | 0.718 |
Carcinogencity | 0.077 |
EI | 0.006 |
Respiratory | 0.075 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.962482 |