MC-3698

MC-3698

MC-3698
Name
Unique ID MC-3698
Original ID BRD-K17764986 (Over et al., 2016)
Common Name
Structure Representations
InchiKey KYFLYNQDFVRDAK-GZZJDKGESA-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)C(=O)Nc1ccc(C(F)(F)F)cc1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 0.01
Unit 10-6 cm/s
Standardized Value -8.00
Molecule Descriptors
MW (Da) 781.80 NRotB 7
HBA 6 Kier Index (Φ) 14.39
HBD 4 AR 0.22
cLogP 8.33 Fsp3 0.45
TPSA (Å2) 132.47 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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