MC-2057

MC-2057

Name
Unique ID MC-2057
Original ID BAS_52043588 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey SEJUHYFVIIYWSY-UHFFFAOYSA-N
Isomeric SMILES CCC(C)C1NC(=O)CC(C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)c2ccccc2OCCN(C)C1=O
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.444
Unit
Standardized Value -6.44
Molecule Descriptors
MW (Da) 566.66 NRotB 6
HBA 7 Kier Index (Φ) 10.05
HBD 3 AR 0.64
cLogP 1.69 Fsp3 0.47
TPSA (Å2) 135.30 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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