MC-0521

MC-0521

MC-0521
Name
Unique ID MC-0521
Original ID BAS_51607219 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HDVFAASEVPKFDJ-UHFFFAOYSA-N
Isomeric SMILES CC1CCN(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCC(C(C)C)NC(=O)C2)CC1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.77
Unit
Standardized Value -6.77
Molecule Descriptors
MW (Da) 521.10 NRotB 4
HBA 5 Kier Index (Φ) 10.86
HBD 2 AR 0.40
cLogP 3.33 Fsp3 0.67
TPSA (Å2) 90.98 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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