MC-3049

MC-3049

MC-3049
Name
Unique ID MC-3049
Original ID BAS_52172577 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HJNUCPNHJIFJCL-UHFFFAOYSA-N
Isomeric SMILES COCC12CCCCN(C(=O)c3cc(S(N)(=O)=O)ccc3OC)CCOc3ccccc3C(=O)N(CC1)CC2
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.398
Unit
Standardized Value -7.40
Molecule Descriptors
MW (Da) 559.68 NRotB 5
HBA 7 Kier Index (Φ) 9.14
HBD 1 AR 0.20
cLogP 2.92 Fsp3 0.50
TPSA (Å2) 128.47 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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