MC-2693

MC-2693

MC-2693
Name
Unique ID MC-2693
Original ID BAS_52132439 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey KTCSTIQUTBNDDT-UHFFFAOYSA-N
Isomeric SMILES CN1C(=O)C2(CC2)NC(=O)CCC(C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OCC1Cc1ccccc1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.155
Unit
Standardized Value -7.16
Molecule Descriptors
MW (Da) 667.81 NRotB 7
HBA 7 Kier Index (Φ) 10.90
HBD 3 AR 0.60
cLogP 2.82 Fsp3 0.42
TPSA (Å2) 129.31 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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