Butyl Cyclohexyl Phthalate (Predicted)

Basic Info

FADB-China IDP1311
Molecular NameButyl Cyclohexyl Phthalate
Basis for prediction DINP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4865
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8631
Similarity (based on MCS)0.4857
2D StructureNo image
SMILESCCCCOC(=O)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+0.9023
Human Intestinal AbsorptionHIA+0.9949
Caco-2 PermeabilityCaco2+0.7395
P-glycoprotein SubstrateSubstrate0.5443
P-glycoprotein InhibitorInhibitor0.6451
Non-inhibitor0.7360
Renal Organic Cation TransporterNon-inhibitor0.7306
Distribution
Subcellular localizationMitochondria0.9398
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7706
CYP450 2D6 SubstrateNon-substrate0.8658
CYP450 3A4 SubstrateNon-substrate0.5138
CYP450 1A2 InhibitorInhibitor0.6683
CYP450 2C9 InhibitorInhibitor0.7109
CYP450 2D6 InhibitorNon-inhibitor0.7914
CYP450 2C19 InhibitorInhibitor0.8229
CYP450 3A4 InhibitorNon-inhibitor0.6862
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5666
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8597
Non-inhibitor0.6817
AMES ToxicityNon AMES toxic0.9414
CarcinogensNon-carcinogens0.8956
Fish ToxicityHigh FHMT0.9956
Tetrahymena Pyriformis ToxicityHigh TPT0.9993
Honey Bee ToxicityHigh HBT0.6143
BiodegradationReady biodegradable0.7407
Acute Oral ToxicityIII0.7307
Carcinogenicity (Three-class)Non-required0.5978

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.6642LogS
Caco-2 Permeability0.9706LogPapp, cm/s
Rat Acute Toxicity1.4340LD50, mol/kg
Fish Toxicity-0.5048pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7315pIGC50, ug/L

References

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