Monomethyl Phthalate (Predicted)

Basic Info

FADB-China IDP1318
Molecular NameMonomethyl Phthalate
Basis for prediction DEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6042
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9134
Similarity (based on MCS)0.8125
2D StructureNo image
SMILESCOC(=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+0.9393
Human Intestinal AbsorptionHIA+0.8971
Caco-2 PermeabilityCaco2+0.6469
P-glycoprotein SubstrateNon-substrate0.7142
P-glycoprotein InhibitorNon-inhibitor0.9405
Non-inhibitor0.9505
Renal Organic Cation TransporterNon-inhibitor0.9189
Distribution
Subcellular localizationMitochondria0.9227
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7551
CYP450 2D6 SubstrateNon-substrate0.9351
CYP450 3A4 SubstrateNon-substrate0.7630
CYP450 1A2 InhibitorNon-inhibitor0.8902
CYP450 2C9 InhibitorNon-inhibitor0.9636
CYP450 2D6 InhibitorNon-inhibitor0.9574
CYP450 2C19 InhibitorNon-inhibitor0.9616
CYP450 3A4 InhibitorNon-inhibitor0.9852
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9712
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9761
Non-inhibitor0.9831
AMES ToxicityNon AMES toxic0.9572
CarcinogensNon-carcinogens0.7638
Fish ToxicityHigh FHMT0.8873
Tetrahymena Pyriformis ToxicityHigh TPT0.8115
Honey Bee ToxicityHigh HBT0.6182
BiodegradationReady biodegradable0.8192
Acute Oral ToxicityIV0.5671
Carcinogenicity (Three-class)Non-required0.7437

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7185LogS
Caco-2 Permeability0.8755LogPapp, cm/s
Rat Acute Toxicity1.7089LD50, mol/kg
Fish Toxicity1.7331pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2374pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link