MC-0854

MC-0854

Name
Unique ID MC-0854
Original ID BAS_52161269 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey SGPDUVYWKADGJD-UHFFFAOYSA-N
Isomeric SMILES COc1ccnc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)c1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.05
Unit
Standardized Value -5.05
Molecule Descriptors
MW (Da) 437.58 NRotB 2
HBA 5 Kier Index (Φ) 7.30
HBD 0 AR 0.00
cLogP 4.05 Fsp3 0.54
TPSA (Å2) 54.90 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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