MC-3671

MC-3671

MC-3671
Name
Unique ID MC-3671
Original ID BRD-K19057327 (Over et al., 2016)
Common Name
Structure Representations
InchiKey APWPWJAXDOAARR-PWRHEVILSA-N
Isomeric SMILES COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint ER
Value 81.38
Unit
Standardized Value 81.38
Molecule Descriptors
MW (Da) 694.83 NRotB 8
HBA 9 Kier Index (Φ) 13.46
HBD 4 AR 0.22
cLogP 5.90 Fsp3 0.50
TPSA (Å2) 167.73 MRS 14
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 MacroDB