MC-0973

MC-0973

MC-0973
Name
Unique ID MC-0973
Original ID BAS_52468998 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XHOWCGQNISKSFN-UHFFFAOYSA-N
Isomeric SMILES CN1CCC2(CCCCN(C(=O)c3cn(C)nn3)CCC(O)C(O)COC2=O)CC1
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.369
Unit
Standardized Value -5.37
Molecule Descriptors
MW (Da) 423.51 NRotB 1
HBA 9 Kier Index (Φ) 7.43
HBD 2 AR 0.00
cLogP -0.19 Fsp3 0.80
TPSA (Å2) 121.02 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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