Chemoinformaics analysis of bidenlignaside A
Molecular Weight | 536.53 | nRot | 11 |
Heavy Atom Molecular Weight | 504.274 | nRig | 20 |
Exact Molecular Weight | 536.189 | nRing | 3 |
Solubility: LogS | -2.571 | nHRing | 1 |
Solubility: LogP | -0.4 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 74.3814 |
nHD | 7 | BPOL | 39.9146 |
QED | 0.189 |
Synth | 4.259 |
Natural Product Likeliness | 1.577 |
NR-PPAR-gamma | 0.263 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.94 |
HIA | 0.915 |
CACO-2 | -6.059 |
MDCK | 0.0000725 |
BBB | 0.787 |
PPB | 0.434556 |
VDSS | 0.464 |
FU | 0.269218 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.149 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.359 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.044 |
CL | 3.865 |
T12 | 0.756 |
hERG | 0.079 |
Ames | 0.114 |
ROA | 0.11 |
SkinSen | 0.125 |
Carcinogencity | 0.147 |
EI | 0.007 |
Respiratory | 0.03 |
NR-Aromatase | 0.654 |
Antiviral | Yes |
Prediction | 0.941953 |