Mono-benzyl phthalate (Predicted)

Basic Info

FADB-China IDP1444
Molecular NameMono-benzyl phthalate
Basis for prediction BBP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7867
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8552
Similarity (based on MCS)0.8261
2D StructureNo image
SMILESO=C(O)c1ccccc1C(=O)OCc1ccccc1
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+0.9628
Human Intestinal AbsorptionHIA+0.8769
Caco-2 PermeabilityCaco2+0.6854
P-glycoprotein SubstrateNon-substrate0.7271
P-glycoprotein InhibitorNon-inhibitor0.8423
Non-inhibitor0.8042
Renal Organic Cation TransporterNon-inhibitor0.8321
Distribution
Subcellular localizationMitochondria0.9540
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7779
CYP450 2D6 SubstrateNon-substrate0.9386
CYP450 3A4 SubstrateNon-substrate0.7649
CYP450 1A2 InhibitorNon-inhibitor0.6262
CYP450 2C9 InhibitorNon-inhibitor0.7253
CYP450 2D6 InhibitorNon-inhibitor0.9191
CYP450 2C19 InhibitorNon-inhibitor0.7547
CYP450 3A4 InhibitorNon-inhibitor0.9330
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7188
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9747
Non-inhibitor0.9503
AMES ToxicityNon AMES toxic0.9728
CarcinogensNon-carcinogens0.7404
Fish ToxicityHigh FHMT0.9681
Tetrahymena Pyriformis ToxicityHigh TPT0.9904
Honey Bee ToxicityHigh HBT0.5690
BiodegradationReady biodegradable0.7260
Acute Oral ToxicityIII0.7062
Carcinogenicity (Three-class)Non-required0.7579

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3178LogS
Caco-2 Permeability0.8162LogPapp, cm/s
Rat Acute Toxicity1.8317LD50, mol/kg
Fish Toxicity0.1878pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0210pIGC50, ug/L

References

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