MC-3346

MC-3346

MC-3346
Name
Unique ID MC-3346
Original ID BAS_52129439 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey MTWAXOJOXOIBHX-UHFFFAOYSA-N
Isomeric SMILES CCC(C)C1NC(=O)CCC(C(=O)NCCCc2nc(C)cs2)NC(=O)c2ccccc2OCCN(C)C1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.398
Unit
Standardized Value -7.40
Molecule Descriptors
MW (Da) 557.72 NRotB 7
HBA 7 Kier Index (Φ) 11.28
HBD 3 AR 0.60
cLogP 2.46 Fsp3 0.54
TPSA (Å2) 129.73 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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