Borate (Predicted)

Basic Info

FADB-China IDP0183
Molecular NameBorate
Basis for prediction Boric acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.1250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILES[O-]B([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+0.9598
Human Intestinal AbsorptionHIA+0.9186
Caco-2 PermeabilityCaco2-0.5478
P-glycoprotein SubstrateNon-substrate0.9041
P-glycoprotein InhibitorNon-inhibitor0.9737
Non-inhibitor0.9938
Renal Organic Cation TransporterNon-inhibitor0.9439
Distribution
Subcellular localizationMitochondria0.6751
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8469
CYP450 2D6 SubstrateNon-substrate0.8370
CYP450 3A4 SubstrateNon-substrate0.7516
CYP450 1A2 InhibitorNon-inhibitor0.8600
CYP450 2C9 InhibitorNon-inhibitor0.8952
CYP450 2D6 InhibitorNon-inhibitor0.9381
CYP450 2C19 InhibitorNon-inhibitor0.8995
CYP450 3A4 InhibitorNon-inhibitor0.9790
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9595
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7312
Non-inhibitor0.9750
AMES ToxicityNon AMES toxic0.8634
CarcinogensCarcinogens 0.6597
Fish ToxicityLow FHMT0.8141
Tetrahymena Pyriformis ToxicityLow TPT0.6467
Honey Bee ToxicityHigh HBT0.7912
BiodegradationReady biodegradable0.8863
Acute Oral ToxicityII0.4889
Carcinogenicity (Three-class)Warning0.4799

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9147LogS
Caco-2 Permeability0.7664LogPapp, cm/s
Rat Acute Toxicity2.2677LD50, mol/kg
Fish Toxicity1.7058pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7068pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, OpenFoodTox
PubChem LinkURL Link