| IPAD-DB ID | S00821 |
| Name | 9-Acetylcarbazole |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 4 H 1 1 N O |
| Molecular Weight | 209.24 g/mol |
| IUPAC Name | 1-carbazol-9-ylethanone |
| InChI | InChI=1S/C14H11NO/c1-10(16)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9H, 1H3 |
| InChIKey | CADSTRJVECIIAT-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)N1C2=CC=CC=C2C3=CC=CC=C31 |
| PubChem CID | 95837 |
| DrugBank Accession Number | - |
| CAS Registry Number | 574-39-0 |
| Molecular Weight(Computed by SwissADME) | 209.24 |
| Hac(Computed by SwissADME) | 16 |
| Volume(Computed by ADMETlab 2.0) | 226.363 |
| Density(Computed by ADMETlab 2.0) | 0.924 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 13 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 16 |
| Flexibility(Computed by ADMETlab 2.0) | 0.062 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.193 |
| LogD(Computed by ADMETlab 2.0) | 3.308 |
| logP(Computed by ADMETlab 2.0) | 3.632 |
| TPSA(Computed by SwissADME) | 22 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| Hbond Donor(Computed by SwissADME) | 0 |
| 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) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| 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) | -4.69 |
| 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 |