MC-2228

MC-2228

Name
Unique ID MC-2228
Original ID BAS_52146694 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey FMOLRQUGZXVWCQ-UHFFFAOYSA-N
Isomeric SMILES CC1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C(=O)N1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.759
Unit
Standardized Value -5.76
Molecule Descriptors
MW (Da) 488.55 NRotB 1
HBA 3 Kier Index (Φ) 7.38
HBD 1 AR 0.25
cLogP 5.24 Fsp3 0.48
TPSA (Å2) 58.64 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