MC-2459

MC-2459

MC-2459
Name
Unique ID MC-2459
Original ID BAS_51904065 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey SEVLFDZSAMVYNN-UHFFFAOYSA-N
Isomeric SMILES CC(C)C1NC(=O)CC(C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OCCN(C)C1=O
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.947
Unit
Standardized Value -5.95
Molecule Descriptors
MW (Da) 540.64 NRotB 5
HBA 5 Kier Index (Φ) 9.66
HBD 3 AR 0.64
cLogP 2.40 Fsp3 0.45
TPSA (Å2) 116.84 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;

Back to MacroDB