Neochlorogenic acid (Predicted)

Basic Info

FADB-China IDP2445
Molecular NameNeochlorogenic acid
Basis for prediction 4-O-p-coumarylquinic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8877
Similarity (based on MCS)0.6333
2D StructureNo image
SMILESO=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O
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+0.5663
Human Intestinal AbsorptionHIA+0.7433
Caco-2 PermeabilityCaco2-0.8005
P-glycoprotein SubstrateSubstrate0.6363
P-glycoprotein InhibitorNon-inhibitor0.8766
Non-inhibitor0.9451
Renal Organic Cation TransporterNon-inhibitor0.9206
Distribution
Subcellular localizationMitochondria0.6770
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7901
CYP450 2D6 SubstrateNon-substrate0.8976
CYP450 3A4 SubstrateNon-substrate0.5493
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9388
CYP450 2C19 InhibitorNon-inhibitor0.9069
CYP450 3A4 InhibitorNon-inhibitor0.8744
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9686
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9862
Non-inhibitor0.8460
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9341
Fish ToxicityHigh FHMT0.9959
Tetrahymena Pyriformis ToxicityHigh TPT0.9971
Honey Bee ToxicityHigh HBT0.6825
BiodegradationNot ready biodegradable0.8204
Acute Oral ToxicityIII0.7775
Carcinogenicity (Three-class)Non-required0.6128

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4572LogS
Caco-2 Permeability-0.6124LogPapp, cm/s
Rat Acute Toxicity2.5685LD50, mol/kg
Fish Toxicity0.5354pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3667pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link