MC-2658

MC-2658

Name
Unique ID MC-2658
Original ID BAS_52164145 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey DTJYKOXRQAFXDN-UHFFFAOYSA-N
Isomeric SMILES COc1ccccc1C(=O)N1CCC2(CC1)CC(O)C(O)Cc1ccccc1OCC(=O)N(C)C2
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.222
Unit
Standardized Value -7.22
Molecule Descriptors
MW (Da) 482.58 NRotB 2
HBA 6 Kier Index (Φ) 7.62
HBD 2 AR 0.25
cLogP 2.12 Fsp3 0.48
TPSA (Å2) 99.54 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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