MC-1743

MC-1743

Name
Unique ID MC-1743
Original ID BAS_51606447 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey PYAJPSQAJQZXJE-UHFFFAOYSA-N
Isomeric SMILES Cc1[nH]c2ccc(C(=O)N3CCCCN(C)C(=O)c4cc(Cl)ccc4OCC3)cc2c1C
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.155
Unit
Standardized Value -6.16
Molecule Descriptors
MW (Da) 453.97 NRotB 1
HBA 3 Kier Index (Φ) 6.42
HBD 1 AR 0.25
cLogP 4.82 Fsp3 0.36
TPSA (Å2) 65.64 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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