MC-3680

MC-3680

MC-3680
Name
Unique ID MC-3680
Original ID BRD-K68485855 (Over et al., 2016)
Common Name
Structure Representations
InchiKey PQNWFIFCFFWMJI-ZSTWQFLISA-N
Isomeric SMILES C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint ER+Inh.
Value 0.37
Unit
Standardized Value 0.37
Molecule Descriptors
MW (Da) 449.64 NRotB 5
HBA 6 Kier Index (Φ) 10.26
HBD 1 AR 0.22
cLogP 3.11 Fsp3 0.72
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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