MC-0228

MC-0228

Name
Unique ID MC-0228
Original ID BAS_52468779 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XTNAUZARGKPIER-UHFFFAOYSA-N
Isomeric SMILES Cc1cnc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cn1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.599
Unit
Standardized Value -5.60
Molecule Descriptors
MW (Da) 464.65 NRotB 3
HBA 5 Kier Index (Φ) 8.20
HBD 0 AR 0.00
cLogP 4.77 Fsp3 0.61
TPSA (Å2) 58.56 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;

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