MC-2647

MC-2647

Name
Unique ID MC-2647
Original ID BAS_51570036 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey USIIMALUQGBESV-UHFFFAOYSA-N
Isomeric SMILES COCc1nnc(NC(=O)CN2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)s1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.714
Unit
Standardized Value -5.71
Molecule Descriptors
MW (Da) 489.60 NRotB 5
HBA 9 Kier Index (Φ) 8.44
HBD 2 AR 0.25
cLogP 1.62 Fsp3 0.56
TPSA (Å2) 114.91 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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