MC-2928

MC-2928

Name
Unique ID MC-2928
Original ID BAS_51570209 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey AMRCBZPRXOLPPA-UHFFFAOYSA-N
Isomeric SMILES Cn1cc(NC(=O)CN2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)cn1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.535
Unit
Standardized Value -5.54
Molecule Descriptors
MW (Da) 441.53 NRotB 3
HBA 7 Kier Index (Φ) 7.06
HBD 2 AR 0.25
cLogP 1.35 Fsp3 0.52
TPSA (Å2) 97.72 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;

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