MC-1300

MC-1300

MC-1300
Name
Unique ID MC-1300
Original ID BAS_52469052 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey AZSHSLQEJVHBNC-UHFFFAOYSA-N
Isomeric SMILES COc1ccc(CCC(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OCC(O)C(O)CC2)c(OC)c1OC
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.481
Unit
Standardized Value -6.48
Molecule Descriptors
MW (Da) 613.75 NRotB 8
HBA 10 Kier Index (Φ) 12.22
HBD 2 AR 0.00
cLogP 2.99 Fsp3 0.61
TPSA (Å2) 130.89 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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