MC-1013

MC-1013

MC-1013
Name
Unique ID MC-1013
Original ID BAS_51821028 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey MKTFMGGSWBKTEV-UHFFFAOYSA-N
Isomeric SMILES CCN1CCN(C(=O)C2CC(=O)NC(C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1
SMILES (Ring) C1CNCCCOCCNCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.569
Unit
Standardized Value -6.57
Molecule Descriptors
MW (Da) 459.55 NRotB 2
HBA 6 Kier Index (Φ) 8.26
HBD 2 AR 0.64
cLogP -0.30 Fsp3 0.56
TPSA (Å2) 111.29 MRS 14
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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