Adipamide
IUPAC name: Hexanediamide
CAS Number: 628-94-4
Class: Amide
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
NC(=O)CCCCC(=O)N
Physicochemical Properties
| Formula |
C6H12N2O2 |
| Molecular wieght(g/mol) |
144.17 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.67 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
36.77 |
| TPSA (square Angstrom) |
86.18 |
Lipophilicity
| iLOGP |
0.68 |
| XLOGP3 |
-1.22 |
| WLOGP |
-0.48 |
| MLOGP |
-0.57 |
| Silicos-IT LOGP |
-0.40 |
| Consensus LOGP |
-0.40 |
Water Solubility
| ESOL |
|
| LogS |
0.36 |
Solubility(mg/ml) |
3.34E+02 |
Solubility(mol/l) |
2.32E+00 |
Class |
Highly soluble |
| Ali |
|
| LogS |
-0.09 |
Solubility(mg/ml) |
1.16E+02 |
Solubility(mol/l) |
8.04E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.66 |
Solubility(mg/ml) |
3.19E+01 |
Solubility(mol/l) |
2.21E-01 |
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) |
-8.05 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
