MC-0868

MC-0868

MC-0868
Name
Unique ID MC-0868
Original ID BAS_52129047 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey QVLQETFTFYKUDX-UHFFFAOYSA-N
Isomeric SMILES CN(C)CCCNC(=O)C1CCC(=O)N2CCCC2C(=O)N(C)CCOc2ccccc2C(=O)N1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.222
Unit
Standardized Value -6.22
Molecule Descriptors
MW (Da) 487.60 NRotB 5
HBA 6 Kier Index (Φ) 9.48
HBD 2 AR 0.60
cLogP 0.48 Fsp3 0.60
TPSA (Å2) 111.29 MRS 15
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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