MC-2213

MC-2213

Name
Unique ID MC-2213
Original ID BAS_51599754 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey MBRHITRFIZUYJE-UHFFFAOYSA-N
Isomeric SMILES O=C(c1cnccn1)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.747
Unit
Standardized Value -5.75
Molecule Descriptors
MW (Da) 410.47 NRotB 1
HBA 6 Kier Index (Φ) 6.23
HBD 1 AR 0.25
cLogP 1.61 Fsp3 0.46
TPSA (Å2) 93.65 MRS 12
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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