MC-3626

MC-3626

MC-3626
Name
Unique ID MC-3626
Original ID BRD-K55107387 (Over et al., 2016)
Common Name
Structure Representations
InchiKey XCDXHIWIDBQVIT-IHLWBQKJSA-N
Isomeric SMILES COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp BA
Value 24.47
Unit 10-6 cm/s
Standardized Value -4.61
Molecule Descriptors
MW (Da) 702.31 NRotB 10
HBA 8 Kier Index (Φ) 13.54
HBD 2 AR 0.22
cLogP 6.08 Fsp3 0.47
TPSA (Å2) 117.64 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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