MC-2094

MC-2094

Name
Unique ID MC-2094
Original ID BAS_51599983 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey OJTFDAZOOCICHH-UHFFFAOYSA-N
Isomeric SMILES Cc1cncc(C(=O)N2CCOC3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.043
Unit
Standardized Value -5.04
Molecule Descriptors
MW (Da) 437.54 NRotB 1
HBA 5 Kier Index (Φ) 6.74
HBD 0 AR 0.25
cLogP 2.86 Fsp3 0.48
TPSA (Å2) 71.97 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