MC-1180

MC-1180

Name
Unique ID MC-1180
Original ID BAS_51606457 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey ARFCAGRERJPBSJ-UHFFFAOYSA-N
Isomeric SMILES CN1CCCCN(C(=O)c2ccc(=O)n(CC(N)=O)c2)CCOc2ccc(Cl)cc2C1=O
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.921
Unit
Standardized Value -6.92
Molecule Descriptors
MW (Da) 460.92 NRotB 3
HBA 6 Kier Index (Φ) 7.53
HBD 1 AR 0.25
cLogP 1.37 Fsp3 0.36
TPSA (Å2) 114.94 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;

Back to MacroDB