MC-3654

MC-3654

MC-3654
Name
Unique ID MC-3654
Original ID BRD-K09324690 (Over et al., 2016)
Common Name
Structure Representations
InchiKey PIHXRFMPKWCMAO-KBSIUYBGSA-N
Isomeric SMILES C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp BA
Value 0.35
Unit 10-6 cm/s
Standardized Value -6.46
Molecule Descriptors
MW (Da) 689.90 NRotB 10
HBA 7 Kier Index (Φ) 14.44
HBD 3 AR 0.22
cLogP 6.08 Fsp3 0.51
TPSA (Å2) 123.68 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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