MC-4473
| Name | |||
|---|---|---|---|
| Unique ID | MC-4473 | ||
| Original ID | CHEMBL1944698 (William et al., 2012) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VXBAJLGYBMTJCY-NSCUHMNNSA-N | ||
| Isomeric SMILES | CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 | ||
| SMILES (Ring) | C1=COCCC=CCNCCC=CNCN=CC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 27.4 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.56 | ||
| Molecule Descriptors | |||
| MW (Da) | 372.47 | NRotB | 0 |
| HBA | 5 | Kier Index (Φ) | 5.64 |
| HBD | 1 | AR | 0.00 |
| cLogP | 4.66 | Fsp3 | 0.22 |
| TPSA (Å2) | 50.28 | MRS | 18 |
| 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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