MC-3637

MC-3637

MC-3637
Name
Unique ID MC-3637
Original ID BRD-K23893712 (Over et al., 2016)
Common Name
Structure Representations
InchiKey IBBKOCWLTCNYDG-WDCHQWTNSA-N
Isomeric SMILES C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 0.02
Unit 10-6 cm/s
Standardized Value -7.70
Molecule Descriptors
MW (Da) 714.84 NRotB 8
HBA 11 Kier Index (Φ) 11.75
HBD 3 AR 0.21
cLogP 3.91 Fsp3 0.50
TPSA (Å2) 182.17 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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