Bisdemethoxycurcumin (Predicted)

Basic Info

FADB-China IDP2335
Molecular NameBisdemethoxycurcumin
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5977
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7231
Similarity (based on MCS)0.8519
2D StructureNo image
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1
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+0.7886
Human Intestinal AbsorptionHIA+0.9809
Caco-2 PermeabilityCaco2+0.6953
P-glycoprotein SubstrateNon-substrate0.6076
P-glycoprotein InhibitorNon-inhibitor0.8771
Non-inhibitor0.8959
Renal Organic Cation TransporterNon-inhibitor0.8614
Distribution
Subcellular localizationMitochondria0.8607
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7770
CYP450 2D6 SubstrateNon-substrate0.9173
CYP450 3A4 SubstrateNon-substrate0.6887
CYP450 1A2 InhibitorInhibitor0.5302
CYP450 2C9 InhibitorInhibitor0.5354
CYP450 2D6 InhibitorNon-inhibitor0.8354
CYP450 2C19 InhibitorInhibitor0.6365
CYP450 3A4 InhibitorInhibitor0.6661
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5369
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8670
Non-inhibitor0.9607
AMES ToxicityNon AMES toxic0.7802
CarcinogensNon-carcinogens0.8156
Fish ToxicityHigh FHMT0.9851
Tetrahymena Pyriformis ToxicityHigh TPT0.9677
Honey Bee ToxicityHigh HBT0.7131
BiodegradationNot ready biodegradable0.8254
Acute Oral ToxicityIII0.6484
Carcinogenicity (Three-class)Non-required0.5765

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8760LogS
Caco-2 Permeability0.6080LogPapp, cm/s
Rat Acute Toxicity2.2754LD50, mol/kg
Fish Toxicity-0.8559pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9050pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link