MC-3658

MC-3658

MC-3658
Name
Unique ID MC-3658
Original ID BRD-K66805710 (Over et al., 2016)
Common Name
Structure Representations
InchiKey OPCOPDBCCFUTHV-FJRSXGRASA-N
Isomeric SMILES C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 74.34
Unit 10-6 cm/s
Standardized Value -4.13
Molecule Descriptors
MW (Da) 525.73 NRotB 7
HBA 6 Kier Index (Φ) 11.44
HBD 1 AR 0.22
cLogP 4.68 Fsp3 0.58
TPSA (Å2) 65.48 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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