Chemoinformaics analysis of Ligustaloside B
Molecular Weight | 538.546 | nRot | 11 |
Heavy Atom Molecular Weight | 504.274 | nRig | 21 |
Exact Molecular Weight | 538.205 | nRing | 3 |
Solubility: LogS | -2.132 | nHRing | 1 |
Solubility: LogP | -0.05 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | 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 | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 75.715 |
nHD | 5 | BPOL | 43.657 |
QED | 0.178 |
Synth | 4.667 |
Natural Product Likeliness | 1.994 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.844 |
HIA | 0.974 |
CACO-2 | -6.002 |
MDCK | 0.0000619 |
BBB | 0.459 |
PPB | 0.458328 |
VDSS | 0.362 |
FU | 0.47791 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.213 |
CL | 4.589 |
T12 | 0.927 |
hERG | 0.201 |
Ames | 0.056 |
ROA | 0.024 |
SkinSen | 0.949 |
Carcinogencity | 0.396 |
EI | 0.023 |
Respiratory | 0.199 |
NR-Aromatase | 0.229 |
Antiviral | Yes |
Prediction | 0.745341 |