MC-2287

MC-2287

MC-2287
Name
Unique ID MC-2287
Original ID BAS_51900288 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey ISRDMFJSYCLRAM-UHFFFAOYSA-N
Isomeric SMILES CC(C)CC1NC(=O)CCC(C(=O)N(C)CCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.733
Unit
Standardized Value -5.73
Molecule Descriptors
MW (Da) 522.65 NRotB 6
HBA 5 Kier Index (Φ) 10.69
HBD 3 AR 0.60
cLogP 2.31 Fsp3 0.45
TPSA (Å2) 116.84 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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