Phthalic acid, Dicyclohexyl ester (Predicted)

Basic Info

FADB-China IDP1306
Molecular NamePhthalic acid, Dicyclohexyl ester
Basis for prediction DINP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3299
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8631
Similarity (based on MCS)0.3500
2D StructureNo image
SMILESO=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
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+0.9437
Human Intestinal AbsorptionHIA+0.9724
Caco-2 PermeabilityCaco2+0.6445
P-glycoprotein SubstrateNon-substrate0.6770
P-glycoprotein InhibitorNon-inhibitor0.5477
Non-inhibitor0.8617
Renal Organic Cation TransporterNon-inhibitor0.7859
Distribution
Subcellular localizationMitochondria0.9520
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8030
CYP450 2D6 SubstrateNon-substrate0.9047
CYP450 3A4 SubstrateNon-substrate0.5988
CYP450 1A2 InhibitorNon-inhibitor0.5931
CYP450 2C9 InhibitorInhibitor0.7219
CYP450 2D6 InhibitorNon-inhibitor0.9177
CYP450 2C19 InhibitorInhibitor0.7463
CYP450 3A4 InhibitorNon-inhibitor0.8676
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8242
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8426
Non-inhibitor0.8341
AMES ToxicityNon AMES toxic0.9294
CarcinogensNon-carcinogens0.9274
Fish ToxicityHigh FHMT0.9796
Tetrahymena Pyriformis ToxicityHigh TPT0.9622
Honey Bee ToxicityHigh HBT0.6682
BiodegradationReady biodegradable0.7562
Acute Oral ToxicityIV0.7068
Carcinogenicity (Three-class)Non-required0.6664

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0929LogS
Caco-2 Permeability0.7595LogPapp, cm/s
Rat Acute Toxicity1.0135LD50, mol/kg
Fish Toxicity-0.4007pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7002pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link