Chemoinformaics analysis of Cichorioside B
Molecular Weight | 280.32 | nRot | 2 |
Heavy Atom Molecular Weight | 260.16 | nRig | 16 |
Exact Molecular Weight | 280.131 | nRing | 2 |
Solubility: LogS | -1.171 | nHRing | 1 |
Solubility: LogP | 0.103 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 42.3959 |
nHD | 2 | BPOL | 23.5361 |
QED | 0.443 |
Synth | 5.074 |
Natural Product Likeliness | 3.357 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.745 |
CACO-2 | -4.582 |
MDCK | 0.0000892 |
BBB | 0.821 |
PPB | 0.305295 |
VDSS | 0.757 |
FU | 0.732542 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.184 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.411 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.247 |
CL | 3.437 |
T12 | 0.825 |
hERG | 0.033 |
Ames | 0.079 |
ROA | 0.34 |
SkinSen | 0.36 |
Carcinogencity | 0.592 |
EI | 0.034 |
Respiratory | 0.848 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.816586 |