MC-0452

MC-0452

MC-0452
Name
Unique ID MC-0452
Original ID BAS_52451938 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey KZNXASCTFZOXBE-UHFFFAOYSA-N
Isomeric SMILES CN1CCC2(CCCCN(C(=O)c3cnc[nH]3)CCC(O)C(O)COC2=O)CC1
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.678
Unit
Standardized Value -6.68
Molecule Descriptors
MW (Da) 408.50 NRotB 1
HBA 7 Kier Index (Φ) 7.26
HBD 3 AR 0.00
cLogP 0.40 Fsp3 0.75
TPSA (Å2) 118.99 MRS 13
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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