| IPAD-DB ID | D01360 |
| Name | Levonordefrin |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 3 N O 3 |
| Molecular Weight | 183.20 g/mol |
| IUPAC Name | 4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol |
| InChI | InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1 |
| InChIKey | GEFQWZLICWMTKF-CDUCUWFYSA-N |
| Canonical SMILES | CC(C(C1=CC(=C(C=C1)O)O)O)N |
| PubChem CID | 164739 |
| DrugBank Accession Number | DB06707 |
| CAS Registry Number | 829-74-3 |
| Molecular Weight(Computed by SwissADME) | 183.2 |
| Hac(Computed by SwissADME) | 13 |
| Volume(Computed by ADMETlab 2.0) | 185.122 |
| Density(Computed by ADMETlab 2.0) | 0.989 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 1 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -1.529 |
| LogD(Computed by ADMETlab 2.0) | -0.246 |
| logP(Computed by ADMETlab 2.0) | -0.977 |
| TPSA(Computed by SwissADME) | 86.71 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 4 |
| 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) | -8.01 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |