MC-0650

MC-0650

Name
Unique ID MC-0650
Original ID BAS_52476630 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey AQOGFNKMOYHNLU-UHFFFAOYSA-N
Isomeric SMILES CN(C)CCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2
SMILES (Ring) C1=CCNCCCCCOCCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.419
Unit
Standardized Value -5.42
Molecule Descriptors
MW (Da) 463.67 NRotB 7
HBA 4 Kier Index (Φ) 9.00
HBD 1 AR 0.00
cLogP 4.73 Fsp3 0.55
TPSA (Å2) 44.81 MRS 14
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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