MC-1737

MC-1737

MC-1737
Name
Unique ID MC-1737
Original ID BAS_52130669 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey WTMGPSBDNUXZKY-UHFFFAOYSA-N
Isomeric SMILES CN1C(=O)C(CCC(N)=O)NC(=O)CCC(C(=O)NCC2CC2)NC(=O)c2ccccc2OCC1Cc1ccccc1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.921
Unit
Standardized Value -6.92
Molecule Descriptors
MW (Da) 577.68 NRotB 8
HBA 6 Kier Index (Φ) 10.53
HBD 4 AR 0.60
cLogP 1.30 Fsp3 0.45
TPSA (Å2) 159.93 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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