MC-3089

MC-3089

Name
Unique ID MC-3089
Original ID BAS_51654649 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey ZBFLSHDXEXTZRH-UHFFFAOYSA-N
Isomeric SMILES CCCCS(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2OC2CCCCC21
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -4.881
Unit
Standardized Value -4.88
Molecule Descriptors
MW (Da) 422.59 NRotB 4
HBA 4 Kier Index (Φ) 7.57
HBD 0 AR 0.25
cLogP 3.67 Fsp3 0.68
TPSA (Å2) 66.92 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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