MC-0240

MC-0240

MC-0240
Name
Unique ID MC-0240
Original ID BAS_51600530 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HDKPSJVADUOHQE-UHFFFAOYSA-N
Isomeric SMILES CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CCN3CCCCCC3)CCO2)C1=O
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.376
Unit
Standardized Value -5.38
Molecule Descriptors
MW (Da) 513.72 NRotB 6
HBA 5 Kier Index (Φ) 10.67
HBD 0 AR 0.25
cLogP 4.28 Fsp3 0.73
TPSA (Å2) 62.32 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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