MC-3685

MC-3685

MC-3685
Name
Unique ID MC-3685
Original ID BRD-K50216911 (Over et al., 2016)
Common Name
Structure Representations
InchiKey GXOXGLLWGAZZBI-CLYWQNBRSA-N
Isomeric SMILES Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 0.06
Unit 10-6 cm/s
Standardized Value -7.22
Molecule Descriptors
MW (Da) 710.88 NRotB 9
HBA 12 Kier Index (Φ) 11.94
HBD 2 AR 0.22
cLogP 2.94 Fsp3 0.58
TPSA (Å2) 186.40 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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