MC-3696

MC-3696

MC-3696
Name
Unique ID MC-3696
Original ID BRD-K79845626 (Over et al., 2016)
Common Name
Structure Representations
InchiKey UDNMVFFCDRYNMO-DEMOTUPJSA-N
Isomeric SMILES Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)OCCCC[C@@H](C)O2
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp BA
Value 15.12
Unit 10-6 cm/s
Standardized Value -4.82
Molecule Descriptors
MW (Da) 790.98 NRotB 11
HBA 11 Kier Index (Φ) 14.15
HBD 4 AR 0.22
cLogP 5.85 Fsp3 0.44
TPSA (Å2) 189.56 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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