Chemoinformaics analysis of Aspartic Acid
Molecular Weight | 133.103 | nRot | 3 |
Heavy Atom Molecular Weight | 126.047 | nRig | 2 |
Exact Molecular Weight | 133.038 | nRing | 0 |
Solubility: LogS | -1.137 | nHRing | 0 |
Solubility: LogP | -3.721 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 15.6556 |
nHD | 3 | BPOL | 8.18845 |
QED | 0.452 |
Synth | 2.412 |
Natural Product Likeliness | 1.08 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.056 |
HIA | 0.012 |
CACO-2 | -6.173 |
MDCK | 0.00759793 |
BBB | 0.358 |
PPB | 0.0995225 |
VDSS | 0.289 |
FU | 0.842221 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.006 |
CL | 9.451 |
T12 | 0.667 |
hERG | 0.009 |
Ames | 0.029 |
ROA | 0.031 |
SkinSen | 0.158 |
Carcinogencity | 0.044 |
EI | 0.205 |
Respiratory | 0.086 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.947917 |