MC-1994

MC-1994

MC-1994
Name
Unique ID MC-1994
Original ID BAS_52452187 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey OABACCFIPDGJRI-UHFFFAOYSA-N
Isomeric SMILES O=C(c1cccc2cc[nH]c12)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OCC(O)C(O)CC1
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.097
Unit
Standardized Value -7.10
Molecule Descriptors
MW (Da) 534.66 NRotB 3
HBA 7 Kier Index (Φ) 8.60
HBD 3 AR 0.00
cLogP 3.13 Fsp3 0.50
TPSA (Å2) 118.99 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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