MC-2754

MC-2754

MC-2754
Name
Unique ID MC-2754
Original ID BAS_52103294 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XBWWBUPYQCUZJI-UHFFFAOYSA-N
Isomeric SMILES O=C1CC(C(=O)NCCCn2ccc(C(F)(F)F)n2)NC(=O)c2ccccc2OCC2CCCN2C(=O)C(Cc2ccccc2)N1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.237
Unit
Standardized Value -6.24
Molecule Descriptors
MW (Da) 640.66 NRotB 7
HBA 7 Kier Index (Φ) 10.23
HBD 3 AR 0.64
cLogP 2.71 Fsp3 0.41
TPSA (Å2) 134.66 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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