| IPAD-DB ID | D01253 |
| Name | Alachlor |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 4 H 2 0 C l N O 2 |
| Molecular Weight | 269.77 |
| IUPAC Name | 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide |
| InChI | InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 |
| InChIKey | XCSGPAVHZFQHGE-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl |
| PubChem CID | 2078 |
| 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) | 269.77 |
| Hac(Computed by SwissADME) | 18 |
| Volume(Computed by ADMETlab 2.0) | 275.386 |
| Density(Computed by ADMETlab 2.0) | 0.977 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 1 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 1 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.986 |
| LogD(Computed by ADMETlab 2.0) | 2.86 |
| logP(Computed by ADMETlab 2.0) | 3.107 |
| TPSA(Computed by SwissADME) | 29.54 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.45 |
| 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 |