MC-2899

MC-2899

MC-2899
Name
Unique ID MC-2899
Original ID BAS_52164035 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XYRCMMSWFKWTKA-UHFFFAOYSA-N
Isomeric SMILES CNC(=O)C12CCCCN(C(=O)c3cscn3)CCOc3ccccc3C(=O)N(CC1)CC2
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.155
Unit
Standardized Value -7.16
Molecule Descriptors
MW (Da) 470.60 NRotB 2
HBA 6 Kier Index (Φ) 7.27
HBD 1 AR 0.20
cLogP 2.82 Fsp3 0.50
TPSA (Å2) 91.84 MRS 15
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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