MC-3246

MC-3246

MC-3246
Name
Unique ID MC-3246
Original ID BAS_52146284 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey CIOWFVUNHYHKJE-UHFFFAOYSA-N
Isomeric SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1
SMILES (Ring) C1CCNCCNCCCOCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.839
Unit
Standardized Value -5.84
Molecule Descriptors
MW (Da) 578.74 NRotB 8
HBA 6 Kier Index (Φ) 10.89
HBD 3 AR 0.23
cLogP 2.92 Fsp3 0.36
TPSA (Å2) 130.83 MRS 13
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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