MC-1217

MC-1217

MC-1217
Name
Unique ID MC-1217
Original ID BAS_51903454 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey ZWTGJAXEDXTGRV-UHFFFAOYSA-N
Isomeric SMILES CC(C)CC1COc2ccccc2C(=O)NC(C(=O)NCc2cccc(CN3CCOCC3)c2)CC(=O)NC(C)C(=O)N1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.854
Unit
Standardized Value -6.85
Molecule Descriptors
MW (Da) 593.72 NRotB 7
HBA 7 Kier Index (Φ) 11.52
HBD 4 AR 0.64
cLogP 1.75 Fsp3 0.50
TPSA (Å2) 138.10 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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