Chemoinformaics analysis of Curculigoside B
Molecular Weight | 452.412 | nRot | 7 |
Heavy Atom Molecular Weight | 428.22 | nRig | 19 |
Exact Molecular Weight | 452.132 | nRing | 3 |
Solubility: LogS | -2.569 | nHRing | 1 |
Solubility: LogP | 0.256 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 59.895 |
nHD | 6 | BPOL | 31.889 |
QED | 0.303 |
Synth | 3.728 |
Natural Product Likeliness | 1.282 |
NR-PPAR-gamma | 0.211 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.514 |
HIA | 0.867 |
CACO-2 | -6.423 |
MDCK | 0.0000357 |
BBB | 0.54 |
PPB | 0.816397 |
VDSS | 0.545 |
FU | 0.240629 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.598 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.297 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.059 |
CL | 7.951 |
T12 | 0.833 |
hERG | 0.034 |
Ames | 0.596 |
ROA | 0.022 |
SkinSen | 0.052 |
Carcinogencity | 0.724 |
EI | 0.03 |
Respiratory | 0.015 |
NR-Aromatase | 0.125 |
Antiviral | Yes |
Prediction | 0.777758 |