Chemoinformaics analysis of Hongheloside C
Molecular Weight | 738.868 | nRot | 8 |
Heavy Atom Molecular Weight | 680.404 | nRig | 38 |
Exact Molecular Weight | 738.383 | nRing | 7 |
Solubility: LogS | -3.738 | nHRing | 3 |
Solubility: LogP | 2.885 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 38 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 113.362 |
nHD | 5 | BPOL | 72.074 |
QED | 0.168 |
Synth | 5.836 |
Natural Product Likeliness | 2.636 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.083 |
Pgp-sub | 0.998 |
HIA | 0.877 |
CACO-2 | -6.093 |
MDCK | 0.000136188 |
BBB | 0.053 |
PPB | 0.88615 |
VDSS | 0.41 |
FU | 0.0918475 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.399 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.48 |
CL | 1.412 |
T12 | 0.605 |
hERG | 0.61 |
Ames | 0.227 |
ROA | 0.949 |
SkinSen | 0.797 |
Carcinogencity | 0.251 |
EI | 0.008 |
Respiratory | 0.949 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.872266 |