MC-1975

MC-1975

Name
Unique ID MC-1975
Original ID BAS_51606423 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey VUSODUVWSHQIHR-UHFFFAOYSA-N
Isomeric SMILES CN1CCCCN(C(=O)Cc2c[nH]c3ccccc23)CCOc2ccc(Cl)cc2C1=O
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.301
Unit
Standardized Value -6.30
Molecule Descriptors
MW (Da) 439.94 NRotB 2
HBA 3 Kier Index (Φ) 6.47
HBD 1 AR 0.25
cLogP 4.14 Fsp3 0.33
TPSA (Å2) 65.64 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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