MC-1223

MC-1223

Name
Unique ID MC-1223
Original ID BAS_52146722 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey GPLVDKUILAXXOK-UHFFFAOYSA-N
Isomeric SMILES CC1COc2ccccc2CCCCC2(CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)C(=O)N1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.529
Unit
Standardized Value -5.53
Molecule Descriptors
MW (Da) 487.64 NRotB 2
HBA 4 Kier Index (Φ) 7.04
HBD 1 AR 0.25
cLogP 4.64 Fsp3 0.47
TPSA (Å2) 63.57 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