Phthalic Acid, Decyl Pentyl Ester (Predicted)

Basic Info

FADB-China IDP1262
Molecular NamePhthalic Acid, Decyl Pentyl Ester
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5979
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9172
Similarity (based on MCS)0.7188
2D StructureNo image
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
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+0.9455
Human Intestinal AbsorptionHIA+0.9770
Caco-2 PermeabilityCaco2+0.7002
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7542
Non-inhibitor0.8654
Renal Organic Cation TransporterNon-inhibitor0.8266
Distribution
Subcellular localizationMitochondria0.8914
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8622
CYP450 2D6 SubstrateNon-substrate0.8757
CYP450 3A4 SubstrateNon-substrate0.5960
CYP450 1A2 InhibitorNon-inhibitor0.6448
CYP450 2C9 InhibitorNon-inhibitor0.8318
CYP450 2D6 InhibitorNon-inhibitor0.8275
CYP450 2C19 InhibitorNon-inhibitor0.6765
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6788
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8980
Non-inhibitor0.7517
AMES ToxicityNon AMES toxic0.9504
CarcinogensNon-carcinogens0.7741
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5227
BiodegradationReady biodegradable0.7764
Acute Oral ToxicityIV0.6802
Carcinogenicity (Three-class)Warning0.5091

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.7280LogS
Caco-2 Permeability0.9491LogPapp, cm/s
Rat Acute Toxicity1.0217LD50, mol/kg
Fish Toxicity0.0302pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8389pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link