MC-2219

MC-2219

MC-2219
Name
Unique ID MC-2219
Original ID BAS_52475515 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey LOLJWSXIJGBHPL-UHFFFAOYSA-N
Isomeric SMILES COc1ccccc1OCCN(C)C(=O)C1CCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.097
Unit
Standardized Value -7.10
Molecule Descriptors
MW (Da) 632.71 NRotB 8
HBA 8 Kier Index (Φ) 11.82
HBD 3 AR 0.60
cLogP 2.40 Fsp3 0.35
TPSA (Å2) 146.74 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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