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 |