MC-1968

MC-1968

MC-1968
Name
Unique ID MC-1968
Original ID BAS_52103334 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey VCUAOLOTQRGKTD-UHFFFAOYSA-N
Isomeric SMILES COc1ccc(OCCNC(=O)C2CC(=O)NC(C(C)O)C(=O)N3CCCC3COc3ccccc3C(=O)N2)cc1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.699
Unit
Standardized Value -6.70
Molecule Descriptors
MW (Da) 568.63 NRotB 7
HBA 8 Kier Index (Φ) 10.01
HBD 4 AR 0.64
cLogP 0.63 Fsp3 0.45
TPSA (Å2) 155.53 MRS 14
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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