MC-2608

MC-2608

MC-2608
Name
Unique ID MC-2608
Original ID BAS_51578684 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey GZTDSDGYLWOSPW-UHFFFAOYSA-N
Isomeric SMILES Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.398
Unit
Standardized Value -7.40
Molecule Descriptors
MW (Da) 470.53 NRotB 2
HBA 6 Kier Index (Φ) 7.16
HBD 3 AR 0.25
cLogP 0.43 Fsp3 0.50
TPSA (Å2) 133.59 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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