MC-0930

MC-0930

Name
Unique ID MC-0930
Original ID BAS_52144142 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey WFIYKYJKEZWWRO-UHFFFAOYSA-N
Isomeric SMILES CN1CC2(CCNCC2)CC(O)C(O)Cc2ccccc2OCC1=O
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.959
Unit
Standardized Value -5.96
Molecule Descriptors
MW (Da) 348.44 NRotB 0
HBA 5 Kier Index (Φ) 5.61
HBD 3 AR 0.25
cLogP 0.56 Fsp3 0.63
TPSA (Å2) 82.03 MRS 12
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