MC-3650

MC-3650

MC-3650
Name
Unique ID MC-3650
Original ID BRD-K99197175 (Over et al., 2016)
Common Name
Structure Representations
InchiKey XSAPARVONWBHKR-TUEWKVEFSA-N
Isomeric SMILES C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp BA
Value 23.08
Unit 10-6 cm/s
Standardized Value -4.64
Molecule Descriptors
MW (Da) 625.81 NRotB 8
HBA 8 Kier Index (Φ) 11.78
HBD 2 AR 0.22
cLogP 3.17 Fsp3 0.55
TPSA (Å2) 142.55 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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