MC-0467

MC-0467

MC-0467
Name
Unique ID MC-0467
Original ID BAS_52129409 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey LJIKUBQHQHADCG-UHFFFAOYSA-N
Isomeric SMILES CN1CCCN(C(=O)C2CCC(=O)N3CCCC3C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.469
Unit
Standardized Value -6.47
Molecule Descriptors
MW (Da) 499.61 NRotB 1
HBA 6 Kier Index (Φ) 8.45
HBD 1 AR 0.60
cLogP 0.57 Fsp3 0.62
TPSA (Å2) 102.50 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