MC-3687

MC-3687

MC-3687
Name
Unique ID MC-3687
Original ID BRD-K43775480 (Over et al., 2016)
Common Name
Structure Representations
InchiKey GOTBAIXNEHVFNA-VDVULAQNSA-N
Isomeric SMILES CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
SMILES (Ring) C1CCOCCCNCCCOCC1
Permeability
Assay Caco-2
Endpoint Papp AB
Value 0.16
Unit 10-6 cm/s
Standardized Value -6.80
Molecule Descriptors
MW (Da) 485.65 NRotB 6
HBA 7 Kier Index (Φ) 10.40
HBD 3 AR 0.22
cLogP 2.07 Fsp3 0.70
TPSA (Å2) 117.20 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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