MC-2332

MC-2332

MC-2332
Name
Unique ID MC-2332
Original ID BAS_52110211 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey KJWWUQHMXRAPFW-UHFFFAOYSA-N
Isomeric SMILES CCOc1ccc(CCCNC(=O)C2CC(=O)NC(CCC(N)=O)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1OC
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7
Unit
Standardized Value -7.00
Molecule Descriptors
MW (Da) 611.70 NRotB 11
HBA 8 Kier Index (Φ) 12.81
HBD 4 AR 0.64
cLogP 0.93 Fsp3 0.45
TPSA (Å2) 178.39 MRS 14
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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