| IPAD-DB ID | S00186 |
| Name | 4-aminobenzoic acid |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 7 H 7 N O 2 |
| Molecular Weight | 137.14 g/mol |
| IUPAC Name | 4-aminobenzoic acid |
| InChI | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H, 8H2, (H, 9, 10) |
| InChIKey | ALYNCZNDIQEVRV-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C(=O)O)N |
| PubChem CID | 978 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 137.14 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 139.103 |
| Density(Computed by ADMETlab 2.0) | 0.985 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| 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) | -1.821 |
| LogD(Computed by ADMETlab 2.0) | 0.177 |
| logP(Computed by ADMETlab 2.0) | 1.006 |
| TPSA(Computed by SwissADME) | 63.32 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | -6.55 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.85 |