MC-1002

MC-1002

Name
Unique ID MC-1002
Original ID BAS_51606527 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HBJZVDZSAMLUHX-UHFFFAOYSA-N
Isomeric SMILES Cc1c(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)c2ccccc2n1C
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.281
Unit
Standardized Value -5.28
Molecule Descriptors
MW (Da) 453.97 NRotB 1
HBA 4 Kier Index (Φ) 6.42
HBD 0 AR 0.25
cLogP 4.53 Fsp3 0.36
TPSA (Å2) 54.78 MRS 12
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