MC-2877

MC-2877

MC-2877
Name
Unique ID MC-2877
Original ID BAS_52172825 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey IZVLEJBXASPIJL-UHFFFAOYSA-N
Isomeric SMILES COc1ccnc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.222
Unit
Standardized Value -7.22
Molecule Descriptors
MW (Da) 467.57 NRotB 3
HBA 6 Kier Index (Φ) 7.67
HBD 1 AR 0.20
cLogP 3.01 Fsp3 0.50
TPSA (Å2) 92.20 MRS 15
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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