| IPAD-DB ID | D00516 |
| Name | 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 1 8 B r N O 3 |
| Molecular Weight | 412.3 |
| IUPAC Name | 1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone |
| InChI | InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1 |
| InChIKey | VHSVKVWHYFBIFJ-HKZYLEAXSA-N |
| Canonical SMILES | CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C4=CC5=C(C=C4Br)OCO5 |
| PubChem CID | 5322399 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 412.28 |
| Hac(Computed by SwissADME) | 26 |
| Volume(Computed by ADMETlab 2.0) | 364.549 |
| Density(Computed by ADMETlab 2.0) | 1.128 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 26 |
| Flexibility(Computed by ADMETlab 2.0) | 0.077 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -5.106 |
| LogD(Computed by ADMETlab 2.0) | 3.675 |
| logP(Computed by ADMETlab 2.0) | 4.813 |
| TPSA(Computed by SwissADME) | 47.56 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| 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) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.57 |
| 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 |