Chemoinformaics analysis of Caffeoyl-Feruloyl-Spermidine
Molecular Weight | 483.565 | nRot | 13 |
Heavy Atom Molecular Weight | 450.301 | nRig | 16 |
Exact Molecular Weight | 483.237 | nRing | 2 |
Solubility: LogS | -2.615 | nHRing | 0 |
Solubility: LogP | 1.479 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 73.5362 |
nHD | 5 | BPOL | 38.2878 |
QED | 0.166 |
Synth | 2.854 |
Natural Product Likeliness | 0.4 |
NR-PPAR-gamma | 0.101 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.993 |
HIA | 0.963 |
CACO-2 | -5.97 |
MDCK | 0.0000042 |
BBB | 0.007 |
PPB | 0.720019 |
VDSS | 1.584 |
FU | 0.279669 |
CYP1A2-inh | 0.159 |
CYP1A2-sub | 0.451 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.224 |
CL | 14.61 |
T12 | 0.918 |
hERG | 0.426 |
Ames | 0.066 |
ROA | 0.451 |
SkinSen | 0.969 |
Carcinogencity | 0.041 |
EI | 0.013 |
Respiratory | 0.888 |
NR-Aromatase | 0.836 |
Antiviral | Yes |
Prediction | 0.873781 |