MC-3218

MC-3218

MC-3218
Name
Unique ID MC-3218
Original ID BAS_51617128 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XHKAAVQAPSPOTF-UHFFFAOYSA-N
Isomeric SMILES Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCC(Cc3ccccc3)NC(=O)C2)cs1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.097
Unit
Standardized Value -7.10
Molecule Descriptors
MW (Da) 555.10 NRotB 4
HBA 6 Kier Index (Φ) 9.73
HBD 2 AR 0.40
cLogP 3.81 Fsp3 0.36
TPSA (Å2) 100.63 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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