Propylene Glycol Monohexanoate (Predicted)

Basic Info

FADB-China IDP1659
Molecular NamePropylene Glycol Monohexanoate
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5538
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8723
Similarity (based on MCS)0.5333
2D StructureNo image
SMILESCC(O)CO.CCCCCC(=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+0.7462
Human Intestinal AbsorptionHIA+0.9005
Caco-2 PermeabilityCaco2-0.5406
P-glycoprotein SubstrateSubstrate0.5739
P-glycoprotein InhibitorNon-inhibitor0.9629
Non-inhibitor0.9453
Renal Organic Cation TransporterNon-inhibitor0.9414
Distribution
Subcellular localizationMitochondria0.8028
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8609
CYP450 2D6 SubstrateNon-substrate0.8544
CYP450 3A4 SubstrateNon-substrate0.5865
CYP450 1A2 InhibitorNon-inhibitor0.6874
CYP450 2C9 InhibitorNon-inhibitor0.8641
CYP450 2D6 InhibitorNon-inhibitor0.9128
CYP450 2C19 InhibitorNon-inhibitor0.9102
CYP450 3A4 InhibitorNon-inhibitor0.8186
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9488
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9883
Non-inhibitor0.7167
AMES ToxicityNon AMES toxic0.9622
CarcinogensNon-carcinogens0.8071
Fish ToxicityHigh FHMT0.6452
Tetrahymena Pyriformis ToxicityHigh TPT0.8087
Honey Bee ToxicityHigh HBT0.5863
BiodegradationReady biodegradable0.9794
Acute Oral ToxicityIII0.5235
Carcinogenicity (Three-class)Non-required0.7855

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0550LogS
Caco-2 Permeability0.2917LogPapp, cm/s
Rat Acute Toxicity1.1976LD50, mol/kg
Fish Toxicity3.1762pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0399pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link