MC-4586

MC-4586

MC-4586
Name
Unique ID MC-4586
Original ID BRD-K88104396 (Over et al., 2016)
Common Name
Structure Representations
InchiKey NPOKHEBSKVPEPK-RZDWVWPCSA-N
Isomeric SMILES Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint ER+Inh.
Value 1.39
Unit
Standardized Value 1.39
Molecule Descriptors
MW (Da) 685.81 NRotB 9
HBA 7 Kier Index (Φ) 13.64
HBD 2 AR 0.22
cLogP 5.39 Fsp3 0.58
TPSA (Å2) 125.48 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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