MC-1945

MC-1945

Name
Unique ID MC-1945
Original ID BAS_51653396 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey SHSROHKZNHRMIR-UHFFFAOYSA-N
Isomeric SMILES CCN1CCCCN(C(=O)c2cccc(Cl)c2)C(Cc2ccccc2)COc2ccccc2C1=O
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.539
Unit
Standardized Value -5.54
Molecule Descriptors
MW (Da) 491.03 NRotB 4
HBA 3 Kier Index (Φ) 8.43
HBD 0 AR 0.25
cLogP 5.73 Fsp3 0.31
TPSA (Å2) 49.85 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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