MC-3629

MC-3629

MC-3629
Name
Unique ID MC-3629
Original ID BRD-K91018569 (Over et al., 2016)
Common Name
Structure Representations
InchiKey OUIDPNWAKNXVST-IAYPMUAMSA-N
Isomeric SMILES COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 0.53
Unit 10-6 cm/s
Standardized Value -6.28
Molecule Descriptors
MW (Da) 660.81 NRotB 8
HBA 7 Kier Index (Φ) 13.22
HBD 3 AR 0.22
cLogP 5.91 Fsp3 0.43
TPSA (Å2) 129.67 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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