MC-2121

MC-2121

MC-2121
Name
Unique ID MC-2121
Original ID BAS_52468899 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey FIILXZCRVJSEQA-UHFFFAOYSA-N
Isomeric SMILES COCC12CCCCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)CCOc3ccccc3C(=O)N(CC1)CC2
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.886
Unit
Standardized Value -6.89
Molecule Descriptors
MW (Da) 549.73 NRotB 5
HBA 6 Kier Index (Φ) 9.70
HBD 0 AR 0.20
cLogP 3.01 Fsp3 0.71
TPSA (Å2) 96.46 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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