MC-2400

MC-2400

MC-2400
Name
Unique ID MC-2400
Original ID BAS_52132441 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey PZWRIGOYQCVYBB-UHFFFAOYSA-N
Isomeric SMILES COc1ccc(OCCNC(=O)C2CCC(=O)NC3(CC3)C(=O)N(C)C(Cc3ccccc3)COc3ccccc3C(=O)N2)cc1
SMILES (Ring) C1CCNCCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.959
Unit
Standardized Value -6.96
Molecule Descriptors
MW (Da) 628.73 NRotB 8
HBA 7 Kier Index (Φ) 10.41
HBD 3 AR 0.60
cLogP 2.88 Fsp3 0.37
TPSA (Å2) 135.30 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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