Phthalic acid, bis (methylcyclohexyl) ester (Predicted)

Basic Info

FADB-China IDP1441
Molecular NamePhthalic acid, bis (methylcyclohexyl) ester
Basis for prediction DCHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5556
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9233
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCC1(OC(=O)c2ccccc2C(=O)OC2(C)CCCCC2)CCCCC1
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+0.9652
Human Intestinal AbsorptionHIA+0.9807
Caco-2 PermeabilityCaco2+0.7301
P-glycoprotein SubstrateSubstrate0.5676
P-glycoprotein InhibitorInhibitor0.5484
Non-inhibitor0.7155
Renal Organic Cation TransporterNon-inhibitor0.8048
Distribution
Subcellular localizationMitochondria0.9371
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7837
CYP450 2D6 SubstrateNon-substrate0.8985
CYP450 3A4 SubstrateSubstrate0.6426
CYP450 1A2 InhibitorNon-inhibitor0.8499
CYP450 2C9 InhibitorNon-inhibitor0.6419
CYP450 2D6 InhibitorNon-inhibitor0.9193
CYP450 2C19 InhibitorNon-inhibitor0.8132
CYP450 3A4 InhibitorNon-inhibitor0.7807
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9204
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9507
Non-inhibitor0.6514
AMES ToxicityNon AMES toxic0.9614
CarcinogensNon-carcinogens0.8711
Fish ToxicityHigh FHMT0.9887
Tetrahymena Pyriformis ToxicityHigh TPT0.9760
Honey Bee ToxicityHigh HBT0.6484
BiodegradationNot ready biodegradable0.7952
Acute Oral ToxicityIII0.6112
Carcinogenicity (Three-class)Non-required0.6225

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.0537LogS
Caco-2 Permeability0.9806LogPapp, cm/s
Rat Acute Toxicity1.3176LD50, mol/kg
Fish Toxicity-0.3036pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7147pIGC50, ug/L

References

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