| IPAD-DB ID | S00197 |
| Name | 4-(dimethylamino)benzoic acid |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 1 N O 2 |
| Molecular Weight | 165.19 g/mol |
| IUPAC Name | 4-(dimethylamino)benzoic acid |
| InChI | InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H, 1-2H3, (H, 11, 12) |
| InChIKey | YDIYEOMDOWUDTJ-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C1=CC=C(C=C1)C(=O)O |
| PubChem CID | 12092 |
| DrugBank Accession Number | - |
| CAS Registry Number | 619-84-1 |
| Molecular Weight(Computed by SwissADME) | 165.19 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 173.695 |
| Density(Computed by ADMETlab 2.0) | 0.95 |
| 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) | 0.286 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.518 |
| LogD(Computed by ADMETlab 2.0) | 1.7 |
| logP(Computed by ADMETlab 2.0) | 2.024 |
| TPSA(Computed by SwissADME) | 40.54 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -6.4 |
| 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) | 0.85 |