MC-3371

MC-3371

MC-3371
Name
Unique ID MC-3371
Original ID BAS_52103332 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey OLEYHJLDSRXZSO-UHFFFAOYSA-N
Isomeric SMILES CC(O)C1NC(=O)CC(C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OCC2CCCN2C1=O
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.583
Unit
Standardized Value -5.58
Molecule Descriptors
MW (Da) 607.71 NRotB 6
HBA 8 Kier Index (Φ) 10.46
HBD 4 AR 0.64
cLogP 0.57 Fsp3 0.50
TPSA (Å2) 149.54 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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