MC-0899

MC-0899

MC-0899
Name
Unique ID MC-0899
Original ID BAS_52172468 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey FOYISSGKVYPLPT-UHFFFAOYSA-N
Isomeric SMILES OC1CCNCCCCc2ccccc2OCC1O
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.046
Unit
Standardized Value -7.05
Molecule Descriptors
MW (Da) 265.35 NRotB 0
HBA 4 Kier Index (Φ) 5.63
HBD 3 AR 0.00
cLogP 1.10 Fsp3 0.60
TPSA (Å2) 61.72 MRS 13
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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