MC-2001

MC-2001

MC-2001
Name
Unique ID MC-2001
Original ID BAS_52172817 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey MAEOUSONIHIUHN-UHFFFAOYSA-N
Isomeric SMILES O=C(COc1cccc(Cl)c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.31
Unit
Standardized Value -6.31
Molecule Descriptors
MW (Da) 501.02 NRotB 4
HBA 5 Kier Index (Φ) 8.52
HBD 1 AR 0.20
cLogP 4.02 Fsp3 0.48
TPSA (Å2) 79.31 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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