MC-2432

MC-2432

Name
Unique ID MC-2432
Original ID BAS_52172597 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey NRBVWRLHEINYSA-UHFFFAOYSA-N
Isomeric SMILES COCC(=O)N1CCCCC2(COC)CCN(CC2)C(=O)c2ccccc2OCC1
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.194
Unit
Standardized Value -6.19
Molecule Descriptors
MW (Da) 418.53 NRotB 4
HBA 5 Kier Index (Φ) 8.10
HBD 0 AR 0.20
cLogP 2.59 Fsp3 0.65
TPSA (Å2) 68.31 MRS 15
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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