MC-2596

MC-2596

Name
Unique ID MC-2596
Original ID BAS_51593803 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey QGPVITKLKPJVFF-UHFFFAOYSA-N
Isomeric SMILES CN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3ccc(F)cc3F)CCO2)C1=O
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.092
Unit
Standardized Value -6.09
Molecule Descriptors
MW (Da) 488.53 NRotB 3
HBA 5 Kier Index (Φ) 7.85
HBD 0 AR 0.25
cLogP 3.20 Fsp3 0.46
TPSA (Å2) 68.31 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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