Heptyl 4-Hydroxybenzoate (Predicted)

Basic Info

FADB-China IDP1206
Molecular NameHeptyl 4-Hydroxybenzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8302
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9318
Similarity (based on MCS)0.8235
2D StructureNo image
SMILESCCCCCCCOC(=O)c1ccc(O)cc1
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+0.8336
Human Intestinal AbsorptionHIA+0.9956
Caco-2 PermeabilityCaco2+0.8414
P-glycoprotein SubstrateNon-substrate0.5106
P-glycoprotein InhibitorNon-inhibitor0.9146
Non-inhibitor0.9264
Renal Organic Cation TransporterNon-inhibitor0.7802
Distribution
Subcellular localizationMitochondria0.8282
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7936
CYP450 2D6 SubstrateNon-substrate0.8637
CYP450 3A4 SubstrateNon-substrate0.5739
CYP450 1A2 InhibitorInhibitor0.6807
CYP450 2C9 InhibitorNon-inhibitor0.8653
CYP450 2D6 InhibitorNon-inhibitor0.8558
CYP450 2C19 InhibitorInhibitor0.5913
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8427
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8392
Non-inhibitor0.7501
AMES ToxicityNon AMES toxic0.9715
CarcinogensNon-carcinogens0.8435
Fish ToxicityHigh FHMT0.9533
Tetrahymena Pyriformis ToxicityHigh TPT0.9957
Honey Bee ToxicityHigh HBT0.7278
BiodegradationReady biodegradable0.8176
Acute Oral ToxicityIII0.7446
Carcinogenicity (Three-class)Non-required0.6495

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0542LogS
Caco-2 Permeability1.0656LogPapp, cm/s
Rat Acute Toxicity1.5856LD50, mol/kg
Fish Toxicity0.5721pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.5050pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link