MC-0911

MC-0911

MC-0911
Name
Unique ID MC-0911
Original ID BAS_52161612 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey YIYLNYDIBMUDRA-UHFFFAOYSA-N
Isomeric SMILES CN(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.638
Unit
Standardized Value -6.64
Molecule Descriptors
MW (Da) 481.66 NRotB 4
HBA 4 Kier Index (Φ) 8.79
HBD 0 AR 0.00
cLogP 4.60 Fsp3 0.55
TPSA (Å2) 36.02 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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