Heedta (Predicted)

Basic Info

FADB-China IDP1329
Molecular NameHeedta
Basis for prediction Edetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7966
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESO=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)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-0.7626
Human Intestinal AbsorptionHIA-0.8219
Caco-2 PermeabilityCaco2-0.6193
P-glycoprotein SubstrateSubstrate0.5863
P-glycoprotein InhibitorNon-inhibitor0.8917
Non-inhibitor0.9283
Renal Organic Cation TransporterNon-inhibitor0.8284
Distribution
Subcellular localizationMitochondria0.6359
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8533
CYP450 2D6 SubstrateNon-substrate0.8352
CYP450 3A4 SubstrateNon-substrate0.8003
CYP450 1A2 InhibitorNon-inhibitor0.9245
CYP450 2C9 InhibitorNon-inhibitor0.9194
CYP450 2D6 InhibitorNon-inhibitor0.9364
CYP450 2C19 InhibitorNon-inhibitor0.9236
CYP450 3A4 InhibitorNon-inhibitor0.9000
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9867
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7586
Non-inhibitor0.9068
AMES ToxicityNon AMES toxic0.8866
CarcinogensNon-carcinogens0.7684
Fish ToxicityLow FHMT0.5734
Tetrahymena Pyriformis ToxicityLow TPT0.9303
Honey Bee ToxicityLow HBT0.7382
BiodegradationNot ready biodegradable0.6597
Acute Oral ToxicityIII0.7655
Carcinogenicity (Three-class)Non-required0.7341

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1146LogS
Caco-2 Permeability0.3794LogPapp, cm/s
Rat Acute Toxicity1.8176LD50, mol/kg
Fish Toxicity3.0952pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6757pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link