MC-1784

MC-1784

Name
Unique ID MC-1784
Original ID BAS_52164210 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey UQXWMHLDBFSREK-UHFFFAOYSA-N
Isomeric SMILES COc1cccc(C(=O)N2CCC3(CC2)CC(O)C(O)Cc2ccccc2OCC(=O)N(C)C3)n1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.77
Unit
Standardized Value -6.77
Molecule Descriptors
MW (Da) 483.56 NRotB 2
HBA 7 Kier Index (Φ) 7.57
HBD 2 AR 0.25
cLogP 1.52 Fsp3 0.50
TPSA (Å2) 112.43 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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