MC-3644

MC-3644

MC-3644
Name
Unique ID MC-3644
Original ID BRD-K31987556 (Over et al., 2016)
Common Name
Structure Representations
InchiKey DRIMRCCUFCGKJU-YTNVWYNJSA-N
Isomeric SMILES C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 0.04
Unit 10-6 cm/s
Standardized Value -7.40
Molecule Descriptors
MW (Da) 688.82 NRotB 8
HBA 9 Kier Index (Φ) 12.54
HBD 3 AR 0.22
cLogP 4.32 Fsp3 0.48
TPSA (Å2) 155.33 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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