MC-3258

MC-3258

Name
Unique ID MC-3258
Original ID BAS_51570180 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey BLTMGEXCWXWWOE-UHFFFAOYSA-N
Isomeric SMILES COC(=O)Cc1cnc(NC(=O)CN2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)s1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.334
Unit
Standardized Value -5.33
Molecule Descriptors
MW (Da) 516.62 NRotB 5
HBA 9 Kier Index (Φ) 8.89
HBD 2 AR 0.25
cLogP 1.79 Fsp3 0.52
TPSA (Å2) 119.09 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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