MC-3653

MC-3653

MC-3653
Name
Unique ID MC-3653
Original ID BRD-K14908780 (Over et al., 2016)
Common Name
Structure Representations
InchiKey PIHXRFMPKWCMAO-KWEDRERGSA-N
Isomeric SMILES C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp BA
Value 4.13
Unit 10-6 cm/s
Standardized Value -5.38
Molecule Descriptors
MW (Da) 689.90 NRotB 10
HBA 7 Kier Index (Φ) 14.44
HBD 3 AR 0.22
cLogP 6.08 Fsp3 0.51
TPSA (Å2) 123.68 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;

Back to MacroDB