Diethylenetriaminepentaacetic acid (Predicted)

Basic Info

FADB-China IDP1353
Molecular NameDiethylenetriaminepentaacetic acid
Basis for prediction Edetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8392
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9709
Similarity (based on MCS)0.6207
2D StructureNo image
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)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-0.7932
Human Intestinal AbsorptionHIA-0.8453
Caco-2 PermeabilityCaco2-0.5993
P-glycoprotein SubstrateSubstrate0.6183
P-glycoprotein InhibitorNon-inhibitor0.9017
Non-inhibitor0.9412
Renal Organic Cation TransporterNon-inhibitor0.8280
Distribution
Subcellular localizationMitochondria0.7517
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8574
CYP450 2D6 SubstrateNon-substrate0.8283
CYP450 3A4 SubstrateNon-substrate0.7670
CYP450 1A2 InhibitorNon-inhibitor0.9213
CYP450 2C9 InhibitorNon-inhibitor0.9255
CYP450 2D6 InhibitorNon-inhibitor0.9397
CYP450 2C19 InhibitorNon-inhibitor0.9260
CYP450 3A4 InhibitorNon-inhibitor0.9138
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9912
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7491
Non-inhibitor0.9316
AMES ToxicityNon AMES toxic0.8929
CarcinogensNon-carcinogens0.7849
Fish ToxicityHigh FHMT0.5610
Tetrahymena Pyriformis ToxicityLow TPT0.8496
Honey Bee ToxicityLow HBT0.7411
BiodegradationNot ready biodegradable0.8618
Acute Oral ToxicityIII0.8102
Carcinogenicity (Three-class)Non-required0.6916

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2396LogS
Caco-2 Permeability0.3223LogPapp, cm/s
Rat Acute Toxicity2.0034LD50, mol/kg
Fish Toxicity2.9632pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6091pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link