Chemoinformaics analysis of Oleracein A-E
Molecular Weight | 320.341 | nRot | 9 |
Heavy Atom Molecular Weight | 300.181 | nRig | 10 |
Exact Molecular Weight | 320.126 | nRing | 1 |
Solubility: LogS | -1.979 | nHRing | 0 |
Solubility: LogP | 0.963 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 46.5379 |
nHD | 2 | BPOL | 24.4041 |
QED | 0.312 |
Synth | 3.52 |
Natural Product Likeliness | 1.659 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.542 |
CACO-2 | -4.647 |
MDCK | 0.0000169 |
BBB | 0.026 |
PPB | 0.6361 |
VDSS | 0.755 |
FU | 0.456592 |
CYP1A2-inh | 0.204 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.2 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.284 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.438 |
CYP3a4-sub | 0.208 |
CL | 14.437 |
T12 | 0.942 |
hERG | 0.012 |
Ames | 0.332 |
ROA | 0.035 |
SkinSen | 0.953 |
Carcinogencity | 0.732 |
EI | 0.945 |
Respiratory | 0.793 |
NR-Aromatase | 0.369 |
Antiviral | Yes |
Prediction | 0.836548 |