Chemoinformaics analysis of Acolongifloroside K
Molecular Weight | 584.659 | nRot | 4 |
Heavy Atom Molecular Weight | 540.307 | nRig | 31 |
Exact Molecular Weight | 584.283 | nRing | 6 |
Solubility: LogS | -2.58 | nHRing | 2 |
Solubility: LogP | -0.439 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 87.3929 |
nHD | 8 | BPOL | 50.2171 |
QED | 0.204 |
Synth | 5.712 |
Natural Product Likeliness | 2.802 |
NR-PPAR-gamma | 0.514 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.912 |
CACO-2 | -6.67 |
MDCK | 0.0000824 |
BBB | 0.196 |
PPB | 0.5538 |
VDSS | 0.346 |
FU | 0.219135 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.256 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.05 |
CL | 1.168 |
T12 | 0.481 |
hERG | 0.228 |
Ames | 0.083 |
ROA | 0.943 |
SkinSen | 0.118 |
Carcinogencity | 0.76 |
EI | 0.007 |
Respiratory | 0.967 |
NR-Aromatase | 0.92 |
Antiviral | Yes |
Prediction | 0.753429 |