Diisoheptyl Phthalate (Predicted)

Basic Info

FADB-China IDP1247
Molecular NameDiisoheptyl Phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6022
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9288
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESCC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(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+0.9403
Human Intestinal AbsorptionHIA+0.9468
Caco-2 PermeabilityCaco2+0.6915
P-glycoprotein SubstrateSubstrate0.5094
P-glycoprotein InhibitorNon-inhibitor0.7448
Non-inhibitor0.8339
Renal Organic Cation TransporterNon-inhibitor0.8393
Distribution
Subcellular localizationMitochondria0.9017
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8198
CYP450 2D6 SubstrateNon-substrate0.8708
CYP450 3A4 SubstrateSubstrate0.5099
CYP450 1A2 InhibitorNon-inhibitor0.6952
CYP450 2C9 InhibitorNon-inhibitor0.7031
CYP450 2D6 InhibitorNon-inhibitor0.8884
CYP450 2C19 InhibitorNon-inhibitor0.7072
CYP450 3A4 InhibitorNon-inhibitor0.8059
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7761
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9358
Non-inhibitor0.8238
AMES ToxicityNon AMES toxic0.8961
CarcinogensNon-carcinogens0.7209
Fish ToxicityHigh FHMT0.9896
Tetrahymena Pyriformis ToxicityHigh TPT0.9989
Honey Bee ToxicityHigh HBT0.5659
BiodegradationReady biodegradable0.5773
Acute Oral ToxicityIV0.6017
Carcinogenicity (Three-class)Warning0.5262

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.9386LogS
Caco-2 Permeability1.1437LogPapp, cm/s
Rat Acute Toxicity1.3623LD50, mol/kg
Fish Toxicity0.0686pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8602pIGC50, ug/L

References

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