MC-2063

MC-2063

MC-2063
Name
Unique ID MC-2063
Original ID BAS_51600274 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey POSWFQUYNZUVCF-UHFFFAOYSA-N
Isomeric SMILES CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CNS(C)(=O)=O)CCO2)C1=O
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.369
Unit
Standardized Value -5.37
Molecule Descriptors
MW (Da) 495.64 NRotB 6
HBA 6 Kier Index (Φ) 9.32
HBD 1 AR 0.25
cLogP 1.57 Fsp3 0.67
TPSA (Å2) 105.25 MRS 12
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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