MC-3235

MC-3235

MC-3235
Name
Unique ID MC-3235
Original ID BAS_52135450 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey CRYIVOQVRFXZGW-UHFFFAOYSA-N
Isomeric SMILES CCN1CC(=O)NC(C(C)C)COc2ccccc2C(=O)NC(C(=O)N2CCCC2COC)CCC1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.469
Unit
Standardized Value -5.47
Molecule Descriptors
MW (Da) 516.64 NRotB 5
HBA 6 Kier Index (Φ) 10.31
HBD 2 AR 0.60
cLogP 1.58 Fsp3 0.63
TPSA (Å2) 117.28 MRS 15
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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