MC-3401
| Name | |||
|---|---|---|---|
| Unique ID | MC-3401 | ||
| Original ID | 4 (Andersson et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XTVSDFBSOVYXPP-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC1=C2CC(=O)NCc3cc(Cl)ccc3CNC(=O)OC(C)OC(=O)c3cccc(c3)CNN(CC1)C2=O | ||
| SMILES (Ring) | C1=CCOCOCNCCCCNCCCCNNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 45 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.35 | ||
| Molecule Descriptors | |||
| MW (Da) | 541.00 | NRotB | 0 |
| HBA | 7 | Kier Index (Φ) | 8.65 |
| HBD | 3 | AR | 0.28 |
| cLogP | 3.34 | Fsp3 | 0.33 |
| TPSA (Å2) | 126.07 | MRS | 21 |
| Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10-6 cm/s), original data with sign '<' or '>' were removed during data standardization | |||
| Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp3: fraction of sp3 carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio; | |||
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