Chemoinformaics analysis of ASPARAGUSIC-ACID
Molecular Weight | 150.224 | nRot | 1 |
Heavy Atom Molecular Weight | 144.176 | nRig | 6 |
Exact Molecular Weight | 149.981 | nRing | 1 |
Solubility: LogS | -2.516 | nHRing | 1 |
Solubility: LogP | 0.43 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 18.0848 |
nHD | 1 | BPOL | 9.34724 |
QED | 0.568 |
Synth | 3.281 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.92 |
MDCK | 0.0000125 |
BBB | 0.871 |
PPB | 0.438823 |
VDSS | 0.375 |
FU | 0.295035 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.312 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.62 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.08 |
CL | 11.798 |
T12 | 0.854 |
hERG | 0.012 |
Ames | 0.147 |
ROA | 0.687 |
SkinSen | 0.903 |
Carcinogencity | 0.441 |
EI | 0.988 |
Respiratory | 0.899 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.963457 |