Formyl glutamine
IUPAC name: 2-(aminomethylideneamino)pentanedioic acid
CAS Number: 816-90-0
Class: Amino acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
N/C=N/[C@H](C(=O)O)CCC(=O)O
Physicochemical Properties
| Formula |
C6H10N2O4 |
| Molecular wieght(g/mol) |
174.15 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
40.89 |
| TPSA (square Angstrom) |
112.98 |
Lipophilicity
| iLOGP |
-0.57 |
| XLOGP3 |
-1.08 |
| WLOGP |
-0.71 |
| MLOGP |
-0.68 |
| Silicos-IT LOGP |
-0.72 |
| Consensus LOGP |
-0.75 |
Water Solubility
| ESOL |
|
| LogS |
0.09 |
Solubility(mg/ml) |
2.15E+02 |
Solubility(mol/l) |
1.23E+00 |
Class |
Highly soluble |
| Ali |
|
| LogS |
-0.80 |
Solubility(mg/ml) |
2.74E+01 |
Solubility(mol/l) |
1.57E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.78 |
Solubility(mg/ml) |
1.06E+03 |
Solubility(mol/l) |
6.07E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.13 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.89 |
