MC-1788

MC-1788

MC-1788
Name
Unique ID MC-1788
Original ID BAS_52475089 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey VMIWIFQUGQADFX-UHFFFAOYSA-N
Isomeric SMILES CCN1CCOc2ccccc2C(=O)NC(C(=O)NCCOc2cccc(C)c2C)CC(=O)NC(Cc2ccccc2)C1=O
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.125
Unit
Standardized Value -6.12
Molecule Descriptors
MW (Da) 600.72 NRotB 8
HBA 6 Kier Index (Φ) 11.34
HBD 3 AR 0.64
cLogP 2.96 Fsp3 0.35
TPSA (Å2) 126.07 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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