Tetraxetan (Predicted)

Basic Info

FADB-China IDP1330
Molecular NameTetraxetan
Basis for prediction Edetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3684
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8738
Similarity (based on MCS)0.1163
2D StructureNo image
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
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-0.5495
Human Intestinal AbsorptionHIA-0.6316
Caco-2 PermeabilityCaco2-0.6909
P-glycoprotein SubstrateSubstrate0.7599
P-glycoprotein InhibitorNon-inhibitor0.8633
Non-inhibitor0.9247
Renal Organic Cation TransporterNon-inhibitor0.8048
Distribution
Subcellular localizationMitochondria0.7691
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8927
CYP450 2D6 SubstrateNon-substrate0.7640
CYP450 3A4 SubstrateNon-substrate0.7643
CYP450 1A2 InhibitorNon-inhibitor0.8968
CYP450 2C9 InhibitorNon-inhibitor0.8718
CYP450 2D6 InhibitorNon-inhibitor0.9002
CYP450 2C19 InhibitorNon-inhibitor0.8247
CYP450 3A4 InhibitorNon-inhibitor0.8566
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9911
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7502
Non-inhibitor0.8974
AMES ToxicityNon AMES toxic0.8136
CarcinogensNon-carcinogens0.9324
Fish ToxicityLow FHMT0.6755
Tetrahymena Pyriformis ToxicityLow TPT0.7005
Honey Bee ToxicityLow HBT0.7751
BiodegradationNot ready biodegradable0.9511
Acute Oral ToxicityIII0.7157
Carcinogenicity (Three-class)Non-required0.6456

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5401LogS
Caco-2 Permeability0.2157LogPapp, cm/s
Rat Acute Toxicity2.0301LD50, mol/kg
Fish Toxicity2.9737pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2788pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link