MC-0997

MC-0997

MC-0997
Name
Unique ID MC-0997
Original ID BAS_52103354 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey JZNZRVPFGASFHY-UHFFFAOYSA-N
Isomeric SMILES CC1CN(C(=O)C2CC(=O)NC(C(C)O)C(=O)N3CCCC3COc3ccccc3C(=O)N2)CC(C)O1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.824
Unit
Standardized Value -6.82
Molecule Descriptors
MW (Da) 516.60 NRotB 2
HBA 7 Kier Index (Φ) 8.33
HBD 3 AR 0.64
cLogP 0.06 Fsp3 0.62
TPSA (Å2) 137.51 MRS 14
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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