MC-0513

MC-0513

MC-0513
Name
Unique ID MC-0513
Original ID BAS_52469043 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XFJMUTFFWAJODB-UHFFFAOYSA-N
Isomeric SMILES COc1cccc(OCC(=O)N2CCCCC3(CCN(C)CC3)C(=O)OCC(O)C(O)CC2)c1
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.796
Unit
Standardized Value -6.80
Molecule Descriptors
MW (Da) 478.59 NRotB 4
HBA 8 Kier Index (Φ) 9.55
HBD 2 AR 0.00
cLogP 1.45 Fsp3 0.68
TPSA (Å2) 108.77 MRS 13
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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