MC-1931

MC-1931

MC-1931
Name
Unique ID MC-1931
Original ID BAS_51901063 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XEVUZLSGELUAGW-UHFFFAOYSA-N
Isomeric SMILES CC(C)CC1NC(=O)CCC(C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OCCNC1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.301
Unit
Standardized Value -7.30
Molecule Descriptors
MW (Da) 509.61 NRotB 6
HBA 6 Kier Index (Φ) 10.42
HBD 4 AR 0.60
cLogP 1.36 Fsp3 0.44
TPSA (Å2) 138.52 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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