MC-2430

MC-2430

Name
Unique ID MC-2430
Original ID BAS_51597031 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey JEYSDXCSZDJWGH-UHFFFAOYSA-N
Isomeric SMILES CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccn(C)n3)CCO2)C1=O
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.223
Unit
Standardized Value -5.22
Molecule Descriptors
MW (Da) 440.54 NRotB 2
HBA 6 Kier Index (Φ) 6.79
HBD 0 AR 0.25
cLogP 2.28 Fsp3 0.54
TPSA (Å2) 76.90 MRS 12
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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