Titanium dioxide (Predicted)

Basic Info

FADB-China IDP0405
Molecular NameTitanium dioxide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESO.O.[Ti]
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+0.8939
Human Intestinal AbsorptionHIA+0.9406
Caco-2 PermeabilityCaco2+0.5680
P-glycoprotein SubstrateNon-substrate0.8472
P-glycoprotein InhibitorNon-inhibitor0.9820
Non-inhibitor0.9731
Renal Organic Cation TransporterNon-inhibitor0.9323
Distribution
Subcellular localizationMitochondria0.4904
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8434
CYP450 2D6 SubstrateNon-substrate0.9081
CYP450 3A4 SubstrateNon-substrate0.8256
CYP450 1A2 InhibitorNon-inhibitor0.9168
CYP450 2C9 InhibitorNon-inhibitor0.9227
CYP450 2D6 InhibitorNon-inhibitor0.9693
CYP450 2C19 InhibitorNon-inhibitor0.9543
CYP450 3A4 InhibitorNon-inhibitor0.9750
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9492
Non-inhibitor0.9727
AMES ToxicityNon AMES toxic0.7330
CarcinogensCarcinogens 0.6562
Fish ToxicityLow FHMT0.9434
Tetrahymena Pyriformis ToxicityLow TPT0.7357
Honey Bee ToxicityHigh HBT0.7480
BiodegradationReady biodegradable0.6422
Acute Oral ToxicityII0.4730
Carcinogenicity (Three-class)Non-required0.6463

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6927LogS
Caco-2 Permeability1.2274LogPapp, cm/s
Rat Acute Toxicity1.8525LD50, mol/kg
Fish Toxicity2.6047pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0364pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link