Diisononyl Phthalate (Predicted)

Basic Info

FADB-China IDP1256
Molecular NameDiisononyl Phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5361
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9008
Similarity (based on MCS)0.7059
2D StructureNo image
SMILESCC(CCOC(=O)c1ccccc1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
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+0.9628
Human Intestinal AbsorptionHIA+0.9309
Caco-2 PermeabilityCaco2+0.6560
P-glycoprotein SubstrateSubstrate0.5830
P-glycoprotein InhibitorNon-inhibitor0.7221
Non-inhibitor0.7745
Renal Organic Cation TransporterNon-inhibitor0.8455
Distribution
Subcellular localizationMitochondria0.9000
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8235
CYP450 2D6 SubstrateNon-substrate0.9016
CYP450 3A4 SubstrateSubstrate0.5720
CYP450 1A2 InhibitorNon-inhibitor0.7790
CYP450 2C9 InhibitorNon-inhibitor0.7064
CYP450 2D6 InhibitorNon-inhibitor0.8934
CYP450 2C19 InhibitorNon-inhibitor0.7605
CYP450 3A4 InhibitorNon-inhibitor0.6965
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7763
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9684
Non-inhibitor0.8138
AMES ToxicityNon AMES toxic0.9169
CarcinogensNon-carcinogens0.6900
Fish ToxicityHigh FHMT0.9821
Tetrahymena Pyriformis ToxicityHigh TPT0.9995
Honey Bee ToxicityHigh HBT0.5995
BiodegradationNot ready biodegradable0.8388
Acute Oral ToxicityIV0.6174
Carcinogenicity (Three-class)Warning0.5777

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.5204LogS
Caco-2 Permeability1.1585LogPapp, cm/s
Rat Acute Toxicity1.5064LD50, mol/kg
Fish Toxicity0.0618pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.9281pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, T3DB
PubChem LinkURL Link