MC-1318

MC-1318

Name
Unique ID MC-1318
Original ID BAS_51599792 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey NRVLGMLOZYPVIA-UHFFFAOYSA-N
Isomeric SMILES Cc1cncc(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)c1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.754
Unit
Standardized Value -5.75
Molecule Descriptors
MW (Da) 423.51 NRotB 1
HBA 5 Kier Index (Φ) 6.51
HBD 1 AR 0.25
cLogP 2.52 Fsp3 0.46
TPSA (Å2) 80.76 MRS 12
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