MC-1054

MC-1054

MC-1054
Name
Unique ID MC-1054
Original ID BAS_52129365 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey WMTOGMUXGQEPHN-UHFFFAOYSA-N
Isomeric SMILES CN1CCOc2ccccc2C(=O)NC(C(=O)NCCN2CCNC2=O)CCC(=O)N2CCCC2C1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.678
Unit
Standardized Value -6.68
Molecule Descriptors
MW (Da) 514.58 NRotB 4
HBA 6 Kier Index (Φ) 8.46
HBD 3 AR 0.60
cLogP -0.45 Fsp3 0.56
TPSA (Å2) 140.39 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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