MC-3651

MC-3651

MC-3651
Name
Unique ID MC-3651
Original ID BRD-K35838565 (Over et al., 2016)
Common Name
Structure Representations
InchiKey QBAADSDIBGVMBK-YTNVWYNJSA-N
Isomeric SMILES C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cccs1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint ER
Value 8.29
Unit
Standardized Value 8.29
Molecule Descriptors
MW (Da) 740.87 NRotB 8
HBA 8 Kier Index (Φ) 13.30
HBD 3 AR 0.22
cLogP 6.53 Fsp3 0.47
TPSA (Å2) 137.51 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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