MC-2979

MC-2979

Name
Unique ID MC-2979
Original ID BAS_51650657 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey UPDYYLJRCILESB-UHFFFAOYSA-N
Isomeric SMILES CCCN1CCCCN(C(=O)c2ccccc2C(F)(F)F)C2CCCCC2Oc2ccccc2C1=O
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.495
Unit
Standardized Value -6.50
Molecule Descriptors
MW (Da) 502.58 NRotB 3
HBA 3 Kier Index (Φ) 8.21
HBD 0 AR 0.25
cLogP 6.18 Fsp3 0.50
TPSA (Å2) 49.85 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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