Chemoinformaics analysis of ALPHA-AMINO-ADIPIC-ACID
Molecular Weight | 475.775 | nRot | 10 |
Heavy Atom Molecular Weight | 430.415 | nRig | 3 |
Exact Molecular Weight | 475.279 | nRing | 0 |
Solubility: LogS | -6.164 | nHRing | 0 |
Solubility: LogP | 5.613 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 83.7177 |
nHD | 1 | BPOL | 84.4063 |
QED | 0.319 |
Synth | 3.288 |
Natural Product Likeliness | -0.061 |
NR-PPAR-gamma | 0.356 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.979 |
Pgp-sub | 0.027 |
HIA | 0.05 |
CACO-2 | -5.537 |
MDCK | 0.000115898 |
BBB | 0.028 |
PPB | 1.0176 |
VDSS | 1.39 |
FU | 0.0095594 |
CYP1A2-inh | 0.681 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.861 |
CYP2c19-sub | 0.677 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.326 |
CYP2d6-inh | 0.816 |
CYP2d6-sub | 0.669 |
CYP3a4-inh | 0.909 |
CYP3a4-sub | 0.307 |
CL | 2.969 |
T12 | 0.874 |
hERG | 0.002 |
Ames | 0.015 |
ROA | 0.021 |
SkinSen | 0.644 |
Carcinogencity | 0.029 |
EI | 0.358 |
Respiratory | 0.223 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.812494 |