MC-1701

MC-1701

Name
Unique ID MC-1701
Original ID BAS_51593739 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey PFANSRKNIWGTIK-UHFFFAOYSA-N
Isomeric SMILES Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CCOC2(CCCCc3ccccc3OCCN(C)C2=O)C1
SMILES (Ring) C1CCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.959
Unit
Standardized Value -6.96
Molecule Descriptors
MW (Da) 545.66 NRotB 4
HBA 7 Kier Index (Φ) 8.59
HBD 1 AR 0.25
cLogP 1.88 Fsp3 0.48
TPSA (Å2) 128.47 MRS 12
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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