MC-1440

MC-1440

MC-1440
Name
Unique ID MC-1440
Original ID BAS_52468979 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey XPSANQHTBAANTJ-UHFFFAOYSA-N
Isomeric SMILES O=C(c1cnc2ccccc2n1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
SMILES (Ring) C1CCCNCCCOCCNCCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -6.42
Unit
Standardized Value -6.42
Molecule Descriptors
MW (Da) 488.59 NRotB 2
HBA 6 Kier Index (Φ) 7.13
HBD 1 AR 0.20
cLogP 3.55 Fsp3 0.43
TPSA (Å2) 95.86 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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