MC-2612

MC-2612

Name
Unique ID MC-2612
Original ID BAS_51606471 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey PVDFIXAHLWGSCV-UHFFFAOYSA-N
Isomeric SMILES CN1CCCCN(C(=O)CCCc2cn[nH]c2)CCOc2ccc(Cl)cc2C1=O
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.959
Unit
Standardized Value -6.96
Molecule Descriptors
MW (Da) 418.92 NRotB 4
HBA 4 Kier Index (Φ) 7.52
HBD 1 AR 0.25
cLogP 3.16 Fsp3 0.48
TPSA (Å2) 78.53 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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