MC-3951
| Name | |||
|---|---|---|---|
| Unique ID | MC-3951 | ||
| Original ID | T-281 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | WVTKBKWTSCPRNU-KYJUHHDHSA-N | ||
| Isomeric SMILES | COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 | ||
| SMILES (Ring) | C1=CCCC=CCOCCCCCC=COC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.46 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.34 | ||
| Molecule Descriptors | |||
| MW (Da) | 622.76 | NRotB | 4 |
| HBA | 8 | Kier Index (Φ) | 8.17 |
| HBD | 0 | AR | 0.00 |
| cLogP | 7.16 | Fsp3 | 0.37 |
| TPSA (Å2) | 61.86 | 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; | |||
Back to Browse