MC-2955

MC-2955

MC-2955
Name
Unique ID MC-2955
Original ID BAS_52474476 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey KMKUZHMSTTWMNE-UHFFFAOYSA-N
Isomeric SMILES Cc1ccc(OCCN(C)C(=O)C2CC(=O)NC(Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.452
Unit
Standardized Value -5.45
Molecule Descriptors
MW (Da) 586.69 NRotB 7
HBA 6 Kier Index (Φ) 10.74
HBD 2 AR 0.64
cLogP 2.60 Fsp3 0.33
TPSA (Å2) 117.28 MRS 14
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