MC-0758

MC-0758

MC-0758
Name
Unique ID MC-0758
Original ID BAS_51597118 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey CBRMFJDZOXBSLQ-UHFFFAOYSA-N
Isomeric SMILES CCN1CCOc2ccccc2CCCCC2(CN(C(=O)C3CCN(CCC(N)=O)CC3)CCO2)C1=O
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.155
Unit
Standardized Value -6.16
Molecule Descriptors
MW (Da) 514.67 NRotB 5
HBA 6 Kier Index (Φ) 9.43
HBD 1 AR 0.25
cLogP 1.82 Fsp3 0.68
TPSA (Å2) 105.41 MRS 12
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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