| IPAD-DB ID | D01052 |
| Name | Abrine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 1 4 N 2 O 2 |
| Molecular Weight | 218.25 |
| IUPAC Name | (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid |
| InChI | InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 |
| InChIKey | CZCIKBSVHDNIDH-NSHDSACASA-N |
| Canonical SMILES | CNC(CC1=CNC2=CC=CC=C21)C(=O)O |
| PubChem CID | 160511 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 218.25 |
| Hac(Computed by SwissADME) | 16 |
| Volume(Computed by ADMETlab 2.0) | 225.387 |
| Density(Computed by ADMETlab 2.0) | 0.968 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 11 |
| Flexibility(Computed by ADMETlab 2.0) | 0.364 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -1.936 |
| LogD(Computed by ADMETlab 2.0) | 0.459 |
| logP(Computed by ADMETlab 2.0) | -0.859 |
| TPSA(Computed by SwissADME) | 65.12 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| 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) | -8.02 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |