Trimethylenediaminetetraacetic acid (Predicted)

Basic Info

FADB-China IDP0022
Molecular NameTrimethylenediaminetetraacetic acid
Basis for prediction Edetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8710
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6923
Similarity (based on MCS)0.3667
2D StructureNo image
SMILESO=C(O)CN(CCCN(CC(=O)O)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-0.8072
Human Intestinal AbsorptionHIA-0.7446
Caco-2 PermeabilityCaco2-0.6073
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.9157
Non-inhibitor0.9090
Renal Organic Cation TransporterNon-inhibitor0.8059
Distribution
Subcellular localizationMitochondria0.7946
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8258
CYP450 2D6 SubstrateNon-substrate0.8224
CYP450 3A4 SubstrateNon-substrate0.7433
CYP450 1A2 InhibitorNon-inhibitor0.9032
CYP450 2C9 InhibitorNon-inhibitor0.9332
CYP450 2D6 InhibitorNon-inhibitor0.9478
CYP450 2C19 InhibitorNon-inhibitor0.9351
CYP450 3A4 InhibitorNon-inhibitor0.8859
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9880
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8333
Non-inhibitor0.9237
AMES ToxicityNon AMES toxic0.8567
CarcinogensNon-carcinogens0.7951
Fish ToxicityHigh FHMT0.6193
Tetrahymena Pyriformis ToxicityLow TPT0.9046
Honey Bee ToxicityLow HBT0.7523
BiodegradationNot ready biodegradable0.6712
Acute Oral ToxicityIII0.8181
Carcinogenicity (Three-class)Non-required0.6837

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1802LogS
Caco-2 Permeability0.2254LogPapp, cm/s
Rat Acute Toxicity2.2505LD50, mol/kg
Fish Toxicity2.9241pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6257pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link