MC-0949

MC-0949

MC-0949
Name
Unique ID MC-0949
Original ID BAS_51607115 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey KLDVBXITHSUWQT-UHFFFAOYSA-N
Isomeric SMILES CC(C)C1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCCN)CC(=O)N1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.328
Unit
Standardized Value -6.33
Molecule Descriptors
MW (Da) 467.01 NRotB 5
HBA 5 Kier Index (Φ) 10.76
HBD 3 AR 0.40
cLogP 2.34 Fsp3 0.61
TPSA (Å2) 113.76 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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