MC-3668

MC-3668

MC-3668
Name
Unique ID MC-3668
Original ID BRD-K94744294 (Over et al., 2016)
Common Name
Structure Representations
InchiKey MPJVZFHLUPPQBG-BUUPBASBSA-N
Isomeric SMILES CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp BA
Value 1.19
Unit 10-6 cm/s
Standardized Value -5.92
Molecule Descriptors
MW (Da) 577.74 NRotB 8
HBA 8 Kier Index (Φ) 11.62
HBD 3 AR 0.22
cLogP 3.51 Fsp3 0.55
TPSA (Å2) 126.43 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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