MC-2392

MC-2392

Name
Unique ID MC-2392
Original ID BAS_51653853 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey ARWALYACSAPDNR-UHFFFAOYSA-N
Isomeric SMILES Cc1ccccc1CNC(=O)C1CC(=O)NC(CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.854
Unit
Standardized Value -6.85
Molecule Descriptors
MW (Da) 494.59 NRotB 5
HBA 5 Kier Index (Φ) 9.44
HBD 4 AR 0.64
cLogP 1.84 Fsp3 0.41
TPSA (Å2) 125.63 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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