Formyl radical (Predicted)

Basic Info

FADB-China IDP1015
Molecular NameFormyl radical
Basis for prediction Formaldehyde
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILES[CH]=O
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9832
Human Intestinal AbsorptionHIA+0.9899
Caco-2 PermeabilityCaco2+0.7813
P-glycoprotein SubstrateNon-substrate0.8698
P-glycoprotein InhibitorNon-inhibitor0.9775
Non-inhibitor0.9836
Renal Organic Cation TransporterNon-inhibitor0.9205
Distribution
Subcellular localizationMitochondria0.4860
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8392
CYP450 2D6 SubstrateNon-substrate0.9246
CYP450 3A4 SubstrateNon-substrate0.8277
CYP450 1A2 InhibitorNon-inhibitor0.8455
CYP450 2C9 InhibitorNon-inhibitor0.9711
CYP450 2D6 InhibitorNon-inhibitor0.9766
CYP450 2C19 InhibitorNon-inhibitor0.9711
CYP450 3A4 InhibitorNon-inhibitor0.9890
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9361
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9573
Non-inhibitor0.9825
AMES ToxicityNon AMES toxic0.5399
CarcinogensCarcinogens 0.6529
Fish ToxicityLow FHMT0.6241
Tetrahymena Pyriformis ToxicityHigh TPT0.8681
Honey Bee ToxicityHigh HBT0.8111
BiodegradationReady biodegradable0.8236
Acute Oral ToxicityIII0.4919
Carcinogenicity (Three-class)Non-required0.6819

ADMET -- Regression

Model Value Unit
Aqueous solubility0.9028LogS
Caco-2 Permeability1.6444LogPapp, cm/s
Rat Acute Toxicity2.2009LD50, mol/kg
Fish Toxicity0.9840pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2627pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China
PubChem LinkURL Link