| IPAD-DB ID | D00392 |
| Name | Pyrazinamide |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 5 H 5 N 3 O |
| Molecular Weight | 123.11 g/mol |
| IUPAC Name | pyrazine-2-carboxamide |
| InChI | InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) |
| InChIKey | IPEHBUMCGVEMRF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CN=C(C=N1)C(=O)N |
| PubChem CID | 1046 |
| DrugBank Accession Number | DB00339 |
| CAS Registry Number | 98-96-4 |
| Molecular Weight(Computed by SwissADME) | 123.11 |
| Hac(Computed by SwissADME) | 9 |
| Volume(Computed by ADMETlab 2.0) | 117.715 |
| Density(Computed by ADMETlab 2.0) | 1.045 |
| 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) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.139 |
| LogD(Computed by ADMETlab 2.0) | -0.882 |
| logP(Computed by ADMETlab 2.0) | -0.485 |
| TPSA(Computed by SwissADME) | 68.87 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | -7.48 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |