MC-1811

MC-1811

Name
Unique ID MC-1811
Original ID BAS_52203490 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HQRLHAYOQHKMRP-UHFFFAOYSA-N
Isomeric SMILES CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCCC3)cc2C1
SMILES (Ring) C1CCNCCNCCCOCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.02
Unit
Standardized Value -5.02
Molecule Descriptors
MW (Da) 415.58 NRotB 4
HBA 4 Kier Index (Φ) 8.55
HBD 1 AR 0.23
cLogP 3.13 Fsp3 0.67
TPSA (Å2) 61.88 MRS 13
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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