MC-0640

MC-0640

MC-0640
Name
Unique ID MC-0640
Original ID BAS_52469141 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey CXXLPBOJERRRSV-UHFFFAOYSA-N
Isomeric SMILES O=C(Cc1c[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OCC(O)C(O)CC1
SMILES (Ring) C1CCCOCCCCCNCC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -7.301
Unit
Standardized Value -7.30
Molecule Descriptors
MW (Da) 547.70 NRotB 4
HBA 6 Kier Index (Φ) 9.19
HBD 3 AR 0.00
cLogP 3.66 Fsp3 0.50
TPSA (Å2) 106.10 MRS 13
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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