| IPAD-DB ID | D00081 |
| Name | Irinotecan hydrochloride trihydrate |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 3 H 4 5 C l N 4 O 9 |
| Molecular Weight | 677.2 g/mol |
| IUPAC Name | [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;trihydrate;hydrochloride |
| InChI | InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1 |
| InChIKey | KLEAIHJJLUAXIQ-JDRGBKBRSA-N |
| Canonical SMILES | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl |
| PubChem CID | 60837 |
| DrugBank Accession Number | - |
| CAS Registry Number | 136572-09-3 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 677.18 |
| Hac(Computed by SwissADME) | 47 |
| Volume(Computed by ADMETlab 2.0) | 589.793 |
| Density(Computed by ADMETlab 2.0) | 0.994 |
| nRing(Computed by ADMETlab 2.0) | 7 |
| MaxRing(Computed by ADMETlab 2.0) | 7 |
| nHet(Computed by ADMETlab 2.0) | 10 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 40 |
| Flexibility(Computed by ADMETlab 2.0) | 0.15 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -4.976 |
| LogD(Computed by ADMETlab 2.0) | 2.881 |
| logP(Computed by ADMETlab 2.0) | 4.233 |
| TPSA(Computed by SwissADME) | 141.89 |
| Hbond Acceptor(Computed by SwissADME) | 11 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.22 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |