MC-2189

MC-2189

MC-2189
Name
Unique ID MC-2189
Original ID BAS_52112656 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey PINBYKUMZCTCOS-UHFFFAOYSA-N
Isomeric SMILES COc1ccc(OCCNC(=O)C2CC(=O)NC(C(C)O)C(=O)NC(Cc3ccccc3)COc3ccccc3C(=O)N2)cc1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.523
Unit
Standardized Value -7.52
Molecule Descriptors
MW (Da) 618.69 NRotB 9
HBA 8 Kier Index (Φ) 11.74
HBD 5 AR 0.64
cLogP 1.36 Fsp3 0.33
TPSA (Å2) 164.32 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;

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