MC-2888

MC-2888

MC-2888
Name
Unique ID MC-2888
Original ID BAS_52468286 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey TWFFWARJIQQVLU-UHFFFAOYSA-N
Isomeric SMILES Cc1ccc(C(C)C)cc1OCCNC(=O)C1CC(=O)NC(C(C)C)C(=O)N2CCCC2COc2ccccc2C(=O)N1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.288
Unit
Standardized Value -5.29
Molecule Descriptors
MW (Da) 592.74 NRotB 7
HBA 6 Kier Index (Φ) 10.66
HBD 3 AR 0.64
cLogP 3.33 Fsp3 0.52
TPSA (Å2) 126.07 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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