Phthalic Acid (Predicted)

Basic Info

FADB-China IDP1961
Molecular NamePhthalic Acid
Basis for prediction DMP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5783
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8075
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C(O)c1ccccc1C(=O)O
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+0.8955
Human Intestinal AbsorptionHIA+0.8821
Caco-2 PermeabilityCaco2+0.6567
P-glycoprotein SubstrateNon-substrate0.7547
P-glycoprotein InhibitorNon-inhibitor0.9812
Non-inhibitor0.9917
Renal Organic Cation TransporterNon-inhibitor0.9377
Distribution
Subcellular localizationMitochondria0.9213
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8185
CYP450 2D6 SubstrateNon-substrate0.9434
CYP450 3A4 SubstrateNon-substrate0.8243
CYP450 1A2 InhibitorNon-inhibitor0.9621
CYP450 2C9 InhibitorNon-inhibitor0.9808
CYP450 2D6 InhibitorNon-inhibitor0.9344
CYP450 2C19 InhibitorNon-inhibitor0.9753
CYP450 3A4 InhibitorNon-inhibitor0.9863
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9821
Non-inhibitor0.9827
AMES ToxicityNon AMES toxic0.9851
CarcinogensNon-carcinogens0.7473
Fish ToxicityHigh FHMT0.9114
Tetrahymena Pyriformis ToxicityLow TPT0.5547
Honey Bee ToxicityHigh HBT0.5152
BiodegradationReady biodegradable0.7403
Acute Oral ToxicityIV0.7284
Carcinogenicity (Three-class)Non-required0.7773

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7951LogS
Caco-2 Permeability0.8080LogPapp, cm/s
Rat Acute Toxicity1.4800LD50, mol/kg
Fish Toxicity1.6570pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5637pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link