MC-0236

MC-0236

Name
Unique ID MC-0236
Original ID BAS_52203512 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey NXBDJIVCPUWDHJ-UHFFFAOYSA-N
Isomeric SMILES CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)cc2C1
SMILES (Ring) C1CCNCCNCCCOCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -5.16
Unit
Standardized Value -5.16
Molecule Descriptors
MW (Da) 534.74 NRotB 7
HBA 5 Kier Index (Φ) 11.22
HBD 2 AR 0.23
cLogP 4.29 Fsp3 0.56
TPSA (Å2) 73.91 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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