MC-3243

MC-3243

Name
Unique ID MC-3243
Original ID BAS_51650843 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey YFAWGPIKLBXJFJ-UHFFFAOYSA-N
Isomeric SMILES Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCN(C)C(=O)c2ccccc2OC2CCCCC21
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.044
Unit
Standardized Value -5.04
Molecule Descriptors
MW (Da) 522.04 NRotB 2
HBA 5 Kier Index (Φ) 7.51
HBD 0 AR 0.25
cLogP 6.00 Fsp3 0.41
TPSA (Å2) 75.88 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;

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