QikProp Descriptor Information
The following metabolic reactions contribute to the #metab descriptor.
- aromatic OH oxidation
- enol oxidation
- benzylic-like H → alcohol
- allylic H → alcohol
- secondary alcohol → ketone
- primary alcohol → acid
- tertiary alcohol E1 or SN1
- amine dealkylation
- ether dealkylation
- pyridine C2 hydroxylation
- aniline NH → NOH or NCOR
- low IP—easily oxidized
- alpha hydroxylation of cyclic ether
- sulfoxide → sulfone
- alpha hydroxylation of carbonyl
- alpha, beta dehydrogenation at carbonyl
- thiol SH → SSR, SR
- para hydroxylation of aryl
- aryl sulfide → S=O
- reduction of aryl nitro to amine
- oxidative deamination of primary amine
The following reactive functional groups contribute to the #rtvFG descriptor:
- acyl halide
- hetero-halogen bond
- NAS substrate
- alkyl halide
- halogen alpha to W-group
- heteroatom in 3-ring
- activated cyclopropane
- aluminum present (toxic)
- silicon present (toxic)
- hetero-hetero single bond
- azo, diazo, or azide
- acceptor carbonyl or derivative
- anhydride or analog
- unhindered ester
- sulfonate or relative
- phosphonate or relative
- acetal or analog
- carbonate
- thiol—oxidation possible
- carbonyl in 3-ring