MC-2028

MC-2028

MC-2028
Name
Unique ID MC-2028
Original ID BAS_54568637 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey QKMXAAANBMWKIT-UHFFFAOYSA-N
Isomeric SMILES CCCCN1CCOc2ccccc2C(=O)NC(C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)NC(CC(C)C)C1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.027
Unit
Standardized Value -6.03
Molecule Descriptors
MW (Da) 649.83 NRotB 10
HBA 7 Kier Index (Φ) 14.05
HBD 3 AR 0.60
cLogP 3.27 Fsp3 0.56
TPSA (Å2) 129.31 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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