MC-3958
| Name | |||
|---|---|---|---|
| Unique ID | MC-3958 | ||
| Original ID | 1 (Tyagi et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CHYIXDHNGSAKRR-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)NC1Cc2ccc(cc2)Oc2ccc(cc2)C(=O)CNC(=O)C(CCC(C)C)NC1=O | ||
| SMILES (Ring) | C1=CCCCNCCNCCC=CC=COC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Log Papp AB+Inh. | ||
| Value | -5.8 | ||
| Unit | |||
| Standardized Value | -5.80 | ||
| Molecule Descriptors | |||
| MW (Da) | 465.55 | NRotB | 4 |
| HBA | 5 | Kier Index (Φ) | 8.40 |
| HBD | 3 | AR | 0.33 |
| cLogP | 2.76 | Fsp3 | 0.38 |
| TPSA (Å2) | 113.60 | 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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