Lipophilicity value object

Build a lipophilicity value object for create_compound()'s lipophilicity argument (or the writable Compound$lipophilicity field). Produces one default Lipophilicity alternative with parameter "Lipophilicity".

Usage

lipophilicity(
  value,
  unit = "Log Units",
  name = "User defined",
  default = FALSE
)

Arguments

value

Numeric scalar. Lipophilicity value.

unit

Character. Unit for the lipophilicity parameter, validated against dimension "Log Units". Defaults to "Log Units".

name

Character. Name of the created alternative. Defaults to "User defined".

default

Logical. Whether this alternative is the group's default when it appears in a list of alternatives passed to the matching create_compound() argument or Compound field. Defaults to FALSE. Ignored for a single (non-list) value object, which is always the default. When a list has no element marked default = TRUE, the first element is the default (unchanged behaviour); marking two or more elements default = TRUE in the same list is an error.

Value

A lipophilicity_spec object to pass to create_compound().

See also

create_compound()

Other value-object helpers: age(), error(), fraction_unbound(), gestational_age(), height(), intestinal_permeability(), permeability(), solubility(), time(), values(), weight()

Examples

lipophilicity(2.5)
#> $value
#> [1] 2.5
#> 
#> $unit
#> [1] "Log Units"
#> 
#> $name
#> [1] "User defined"
#> 
#> $default
#> [1] FALSE
#> 
#> attr(,"class")
#> [1] "lipophilicity_spec" "osp_value_spec"    
create_compound(name = "Drug X", lipophilicity = lipophilicity(2.5))
#> 
#> ── Compound: Drug X ────────────────────────────────────────────────────────────
#> 
#> ── Basic Properties ──
#> 
#> ── Physicochemical Properties ──
#> 
#> • Lipophilicity:
#>   • 2.5 Log Units [Unknown]

# Several alternatives, the second marked as the default
create_compound(
  name = "Drug X",
  lipophilicity = list(
    lipophilicity(2.5, name = "Measured"),
    lipophilicity(3.1, name = "Predicted", default = TRUE)
  )
)
#> 
#> ── Compound: Drug X ────────────────────────────────────────────────────────────
#> 
#> ── Basic Properties ──
#> 
#> ── Physicochemical Properties ──
#> 
#> • Lipophilicity:
#>   • Measured: 2.5 Log Units [Unknown]
#>   • Predicted (Default): 3.1 Log Units [Unknown]