MC-3012

MC-3012

MC-3012
Name
Unique ID MC-3012
Original ID BAS_54568603 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey JADANVSLSRUCEI-UHFFFAOYSA-N
Isomeric SMILES CCCCN1CCOc2ccccc2C(=O)NC(C(=O)NCC2COCCO2)CCC(=O)NC(CC(C)C)C1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.398
Unit
Standardized Value -7.40
Molecule Descriptors
MW (Da) 560.69 NRotB 8
HBA 7 Kier Index (Φ) 12.68
HBD 3 AR 0.60
cLogP 1.65 Fsp3 0.66
TPSA (Å2) 135.30 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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