Chemoinformaics analysis of syringin acid
Molecular Weight | 582.555 | nRot | 12 |
Heavy Atom Molecular Weight | 548.283 | nRig | 18 |
Exact Molecular Weight | 582.195 | nRing | 2 |
Solubility: LogS | -3.897 | nHRing | 1 |
Solubility: LogP | 1.566 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | 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 | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 78.989 |
nHD | 0 | BPOL | 54.073 |
QED | 0.258 |
Synth | 4.109 |
Natural Product Likeliness | 1.27 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.005 |
HIA | 0.652 |
CACO-2 | -5.006 |
MDCK | 0.000086 |
BBB | 0.292 |
PPB | 0.282754 |
VDSS | 0.863 |
FU | 0.406776 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.956 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.548 |
CYP3a4-sub | 0.21 |
CL | 2.576 |
T12 | 0.908 |
hERG | 0.068 |
Ames | 0.248 |
ROA | 0.041 |
SkinSen | 0.528 |
Carcinogencity | 0.035 |
EI | 0.058 |
Respiratory | 0.019 |
NR-Aromatase | 0.105 |
Antiviral | Yes |
Prediction | 0.705654 |