MC-1971

MC-1971

Name
Unique ID MC-1971
Original ID BAS_51650665 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey YNJAYWVNCJWKSW-UHFFFAOYSA-N
Isomeric SMILES CCCCCC(=O)N1CCCCN(CCC)C(=O)c2ccccc2OC2CCCCC21
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.53
Unit
Standardized Value -5.53
Molecule Descriptors
MW (Da) 428.62 NRotB 6
HBA 3 Kier Index (Φ) 9.23
HBD 0 AR 0.25
cLogP 5.43 Fsp3 0.69
TPSA (Å2) 49.85 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