MC-3395
| Name | |||
|---|---|---|---|
| Unique ID | MC-3395 | ||
| Original ID | Rifampicin (Rossi Sebastiano et al., 2018) | ||
| Common Name | Rifampicin | ||
| Structure Representations | |||
| InchiKey | JQXXHWHPUNPDRT-WLSIYKJHSA-N | ||
| Isomeric SMILES | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)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 | Caco-2 | ||
| Endpoint | Papp BA+Inh. | ||
| Value | 14.6 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.84 | ||
| Molecule Descriptors | |||
| MW (Da) | 822.95 | NRotB | 4 |
| HBA | 15 | Kier Index (Φ) | 13.70 |
| HBD | 6 | AR | 0.12 |
| cLogP | 4.34 | Fsp3 | 0.54 |
| TPSA (Å2) | 220.15 | 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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