Chemoinformaics analysis of Quisqualic acid
Molecular Weight | 189.127 | nRot | 3 |
Heavy Atom Molecular Weight | 182.071 | nRig | 21 |
Exact Molecular Weight | 189.039 | nRing | 1 |
Solubility: LogS | -8.265 | nHRing | 1 |
Solubility: LogP | 13.29 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 20.3276 |
nHD | 3 | BPOL | 11.9324 |
QED | 0.07 |
Synth | 4.614 |
Natural Product Likeliness | 1.743 |
NR-PPAR-gamma | 0.053 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.923 |
MDCK | 0.0000048 |
BBB | 0.135 |
PPB | 1.018 |
VDSS | 4.28 |
FU | 0.00524709 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.395 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.302 |
CL | 6.67 |
T12 | 0.001 |
hERG | 0.276 |
Ames | 0.009 |
ROA | 0.004 |
SkinSen | 0.949 |
Carcinogencity | 0.018 |
EI | 0.008 |
Respiratory | 0.437 |
NR-Aromatase | 0.236 |
Antiviral | No |
Prediction | 0.839393 |