MC-3957
| Name | |||
|---|---|---|---|
| Unique ID | MC-3957 | ||
| Original ID | CHEMBL1617 (Pasero et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NZCRJKRKKOLAOJ-XRCRFVBUSA-N | ||
| Isomeric SMILES | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | ||
| SMILES (Ring) | C1=CCCCCCCCCC=COCCC=CC=CCNCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.06 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -7.22 | ||
| Molecule Descriptors | |||
| MW (Da) | 785.89 | NRotB | 2 |
| HBA | 13 | Kier Index (Φ) | 11.19 |
| HBD | 5 | AR | 0.12 |
| cLogP | 6.16 | Fsp3 | 0.44 |
| TPSA (Å2) | 198.38 | MRS | 24 |
| 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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