MC-2758

MC-2758

MC-2758
Name
Unique ID MC-2758
Original ID BAS_52172580 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey CZFXMGOFPGSIFV-UHFFFAOYSA-N
Isomeric SMILES COCC12CCCCN(C(=O)CCc3ccccc3OC)CCOc3ccccc3C(=O)N(CC1)CC2
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -4.849
Unit
Standardized Value -4.85
Molecule Descriptors
MW (Da) 508.66 NRotB 6
HBA 5 Kier Index (Φ) 9.45
HBD 0 AR 0.20
cLogP 4.59 Fsp3 0.53
TPSA (Å2) 68.31 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