Dodecyl Phthalate (Predicted)

Basic Info

FADB-China IDP1268
Molecular NameDodecyl Phthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5055
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9112
Similarity (based on MCS)0.5294
2D StructureNo image
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=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+0.9202
Human Intestinal AbsorptionHIA+0.9601
Caco-2 PermeabilityCaco2+0.6673
P-glycoprotein SubstrateNon-substrate0.5187
P-glycoprotein InhibitorNon-inhibitor0.8592
Non-inhibitor0.8913
Renal Organic Cation TransporterNon-inhibitor0.8509
Distribution
Subcellular localizationMitochondria0.9027
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8016
CYP450 2D6 SubstrateNon-substrate0.8944
CYP450 3A4 SubstrateNon-substrate0.6466
CYP450 1A2 InhibitorNon-inhibitor0.7190
CYP450 2C9 InhibitorNon-inhibitor0.8402
CYP450 2D6 InhibitorNon-inhibitor0.8810
CYP450 2C19 InhibitorNon-inhibitor0.7771
CYP450 3A4 InhibitorNon-inhibitor0.8724
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8916
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9177
Non-inhibitor0.7812
AMES ToxicityNon AMES toxic0.9632
CarcinogensNon-carcinogens0.8455
Fish ToxicityHigh FHMT0.9869
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityLow HBT0.5000
BiodegradationReady biodegradable0.8880
Acute Oral ToxicityIII0.7958
Carcinogenicity (Three-class)Non-required0.5920

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.4156LogS
Caco-2 Permeability0.8197LogPapp, cm/s
Rat Acute Toxicity1.5343LD50, mol/kg
Fish Toxicity0.6338pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.9213pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link