MC-0487

MC-0487

Name
Unique ID MC-0487
Original ID BAS_52468771 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey LJGJALVNMBYLHO-UHFFFAOYSA-N
Isomeric SMILES COc1ccc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)cc1OC
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.836
Unit
Standardized Value -5.84
Molecule Descriptors
MW (Da) 536.76 NRotB 7
HBA 5 Kier Index (Φ) 10.55
HBD 0 AR 0.00
cLogP 6.01 Fsp3 0.61
TPSA (Å2) 51.24 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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