MC-1991

MC-1991

MC-1991
Name
Unique ID MC-1991
Original ID BAS_52112684 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey YUMMRSDMDGZSQO-UHFFFAOYSA-N
Isomeric SMILES CC(O)C1NC(=O)CC(C(=O)NCC2CC2)NC(=O)c2ccccc2OCC(Cc2ccccc2)NC1=O
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.301
Unit
Standardized Value -7.30
Molecule Descriptors
MW (Da) 522.60 NRotB 6
HBA 6 Kier Index (Φ) 8.96
HBD 5 AR 0.64
cLogP 0.69 Fsp3 0.43
TPSA (Å2) 145.86 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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