MC-0110
| Name | |||
|---|---|---|---|
| Unique ID | MC-0110 | ||
| Original ID | 24 (Wang et al., 2016) | ||
| Common Name | Terpestacin | ||
| Structure Representations | |||
| InchiKey | UTGBBPSEQPITLF-IXRUDUFRSA-N | ||
| Isomeric SMILES | C/C1=C\C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1 | ||
| SMILES (Ring) | C1=CCCCC=CCCCCC=CCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 11.65 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.93 | ||
| Molecule Descriptors | |||
| MW (Da) | 402.58 | NRotB | 2 |
| HBA | 4 | Kier Index (Φ) | 8.07 |
| HBD | 3 | AR | 0.00 |
| cLogP | 5.19 | Fsp3 | 0.64 |
| TPSA (Å2) | 77.76 | MRS | 15 |
| 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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