| IPAD-DB ID | C00703 |
| Name | Taurine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 H 7 N O 3 S |
| Molecular Weight | 125.15g/mol |
| IUPAC Name | 2-aminoethanesulfonic acid |
| InChI | InChI=1S/C2H7NO3S/c3-1-2-7(4, 5)6/h1-3H2, (H, 4, 5, 6) |
| InChIKey | XOAAWQZATWQOTB-UHFFFAOYSA-N |
| Canonical SMILES | C(CS(=O)(=O)O)N |
| PubChem CID | 1123 |
| DrugBank Accession Number | - |
| CAS Registry Number | 107-35-7 |
| Molecular Weight(Computed by SwissADME) | 125.15 |
| Hac(Computed by SwissADME) | 7 |
| Volume(Computed by ADMETlab 2.0) | 99.025 |
| Density(Computed by ADMETlab 2.0) | 1.262 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 2 |
| Flexibility(Computed by ADMETlab 2.0) | 1 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -0.145 |
| LogD(Computed by ADMETlab 2.0) | -2.307 |
| logP(Computed by ADMETlab 2.0) | -2.593 |
| TPSA(Computed by SwissADME) | 88.77 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -9.98 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |