MC-3129

MC-3129

MC-3129
Name
Unique ID MC-3129
Original ID BAS_51903442 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey KDUYNGDZMRBWTJ-UHFFFAOYSA-N
Isomeric SMILES CC(C)CC1COc2ccccc2C(=O)NC(C(=O)NCC2CC2)CC(=O)NC(C(C)C)C(=O)N1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.398
Unit
Standardized Value -7.40
Molecule Descriptors
MW (Da) 486.61 NRotB 6
HBA 5 Kier Index (Φ) 9.12
HBD 4 AR 0.64
cLogP 1.76 Fsp3 0.62
TPSA (Å2) 125.63 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