MC-3677

MC-3677

MC-3677
Name
Unique ID MC-3677
Original ID BRD-K85792544 (Over et al., 2016)
Common Name
Structure Representations
InchiKey ZBYDPJBUSPKILP-SOMIUFQXSA-N
Isomeric SMILES Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@@H](C)O3)cc1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 4.81
Unit 10-6 cm/s
Standardized Value -5.32
Molecule Descriptors
MW (Da) 720.91 NRotB 9
HBA 10 Kier Index (Φ) 12.52
HBD 2 AR 0.22
cLogP 4.52 Fsp3 0.53
TPSA (Å2) 168.58 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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