MC-0877

MC-0877

Name
Unique ID MC-0877
Original ID BAS_52161435 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey HJCZQGJSCVIIKN-UHFFFAOYSA-N
Isomeric SMILES CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3csc(N)n3)CC2)C1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.959
Unit
Standardized Value -6.96
Molecule Descriptors
MW (Da) 470.68 NRotB 3
HBA 6 Kier Index (Φ) 7.91
HBD 1 AR 0.00
cLogP 4.71 Fsp3 0.62
TPSA (Å2) 71.69 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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