| IPAD-DB ID | C00567 |
| Name | Ectoine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 1 0 N 2 O 2 |
| Molecular Weight | 142.16 g/mol |
| IUPAC Name | (6S)-2-methyl-1, 4, 5, 6-tetrahydropyrimidine-6-carboxylic acid |
| InChI | InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H, 2-3H2, 1H3, (H, 7, 8)(H, 9, 10)/t5-/m0/s1 |
| InChIKey | WQXNXVUDBPYKBA-YFKPBYRVSA-N |
| Canonical SMILES | CC1=NCCC(N1)C(=O)O |
| PubChem CID | 126041 |
| DrugBank Accession Number | - |
| CAS Registry Number | 96702-03-3 |
| Molecular Weight(Computed by SwissADME) | 142.16 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 138.077 |
| Density(Computed by ADMETlab 2.0) | 1.029 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.143 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -0.202 |
| LogD(Computed by ADMETlab 2.0) | -0.666 |
| logP(Computed by ADMETlab 2.0) | -1.297 |
| TPSA(Computed by SwissADME) | 61.69 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.73 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |