MC-2718

MC-2718

MC-2718
Name
Unique ID MC-2718
Original ID BAS_52146253 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey VZRCCNPMTDMFBI-UHFFFAOYSA-N
Isomeric SMILES CC(C)c1nnsc1CNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2
SMILES (Ring) C1CCNCCNCCCOCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.282
Unit
Standardized Value -5.28
Molecule Descriptors
MW (Da) 535.71 NRotB 7
HBA 7 Kier Index (Φ) 10.23
HBD 2 AR 0.23
cLogP 4.20 Fsp3 0.45
TPSA (Å2) 96.45 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;

Back to MacroDB