MC-2830

MC-2830

Name
Unique ID MC-2830
Original ID BAS_51654680 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey VTEMPVWHNSNERP-UHFFFAOYSA-N
Isomeric SMILES CN1CCCCN(S(=O)(=O)c2cccc(OC(F)F)c2)C2CCCCC2Oc2ccccc2C1=O
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.52
Unit
Standardized Value -5.52
Molecule Descriptors
MW (Da) 508.59 NRotB 4
HBA 5 Kier Index (Φ) 7.91
HBD 0 AR 0.25
cLogP 4.54 Fsp3 0.48
TPSA (Å2) 76.15 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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