MC-0970

MC-0970

Name
Unique ID MC-0970
Original ID BAS_52473169 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey JZZMGLBYDFHAGH-UHFFFAOYSA-N
Isomeric SMILES CCOc1ccc(CN2CCC3(CCCCc4ccccc4OCC(CC(C)C)NC3=O)CC2)cc1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.553
Unit
Standardized Value -6.55
Molecule Descriptors
MW (Da) 492.70 NRotB 6
HBA 4 Kier Index (Φ) 9.30
HBD 1 AR 0.25
cLogP 6.00 Fsp3 0.58
TPSA (Å2) 50.80 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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