MC-2939

MC-2939

MC-2939
Name
Unique ID MC-2939
Original ID BAS_52103362 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey RXLUEIRQHULLIS-UHFFFAOYSA-N
Isomeric SMILES CC(O)C1NC(=O)CC(C(=O)NCC2CC2)NC(=O)c2ccccc2OCC2CCCN2C1=O
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.699
Unit
Standardized Value -7.70
Molecule Descriptors
MW (Da) 472.54 NRotB 4
HBA 6 Kier Index (Φ) 7.35
HBD 4 AR 0.64
cLogP -0.05 Fsp3 0.58
TPSA (Å2) 137.07 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