MC-3252

MC-3252

MC-3252
Name
Unique ID MC-3252
Original ID BAS_52172653 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey RWEBFTBVVOJNHB-UHFFFAOYSA-N
Isomeric SMILES COCC12CCCCN(C(=O)c3ccc(=O)[nH]n3)CCOc3ccccc3C(=O)N(CC1)CC2
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.398
Unit
Standardized Value -7.40
Molecule Descriptors
MW (Da) 468.55 NRotB 3
HBA 6 Kier Index (Φ) 7.62
HBD 1 AR 0.20
cLogP 2.34 Fsp3 0.52
TPSA (Å2) 104.83 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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