MC-0568

MC-0568

MC-0568
Name
Unique ID MC-0568
Original ID BAS_52469036 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey QUFMWXIZXVGFLK-UHFFFAOYSA-N
Isomeric SMILES CN1CCC2(CCCCN(C(=O)c3ccc4c(c3)OCO4)CCC(O)C(O)COC2=O)CC1
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.602
Unit
Standardized Value -6.60
Molecule Descriptors
MW (Da) 462.54 NRotB 1
HBA 8 Kier Index (Φ) 7.41
HBD 2 AR 0.00
cLogP 1.41 Fsp3 0.67
TPSA (Å2) 108.77 MRS 13
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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