MC-3189

MC-3189

MC-3189
Name
Unique ID MC-3189
Original ID BAS_52129549 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey OVDOPWREDHLTMW-UHFFFAOYSA-N
Isomeric SMILES CC1NC(=O)CCC(C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OCC(Cc2ccccc2)N(C)C1=O
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.523
Unit
Standardized Value -7.52
Molecule Descriptors
MW (Da) 588.68 NRotB 6
HBA 5 Kier Index (Φ) 10.85
HBD 3 AR 0.60
cLogP 3.03 Fsp3 0.33
TPSA (Å2) 116.84 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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