MC-3172

MC-3172

MC-3172
Name
Unique ID MC-3172
Original ID BAS_51604070 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HOCINNQWPGRMPC-UHFFFAOYSA-N
Isomeric SMILES O=C1CN(C(=O)c2ccncn2)CCCCNC(=O)c2cc(Cl)ccc2OCC(Cc2ccccc2)N1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.523
Unit
Standardized Value -7.52
Molecule Descriptors
MW (Da) 522.00 NRotB 3
HBA 6 Kier Index (Φ) 9.04
HBD 2 AR 0.40
cLogP 2.90 Fsp3 0.30
TPSA (Å2) 113.52 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;

Back to MacroDB