MC-0871

MC-0871

MC-0871
Name
Unique ID MC-0871
Original ID BAS_52129749 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XOWONVLYJIQADX-UHFFFAOYSA-N
Isomeric SMILES CN(C)CCCNC(=O)C1CCC(=O)N(C)CC(=O)N(C)C(Cc2ccccc2)COc2ccccc2C(=O)N1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.699
Unit
Standardized Value -7.70
Molecule Descriptors
MW (Da) 551.69 NRotB 7
HBA 6 Kier Index (Φ) 11.50
HBD 2 AR 0.60
cLogP 1.55 Fsp3 0.47
TPSA (Å2) 111.29 MRS 15
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