Khellin (Predicted)

Basic Info

FADB-China IDP1958
Molecular NameKhellin
Basis for prediction Isopimpinellin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6615
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6367
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCOc1c2occc2c(OC)c2c(=O)cc(C)oc12
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+0.9085
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.6834
P-glycoprotein SubstrateNon-substrate0.5256
P-glycoprotein InhibitorInhibitor0.7171
Inhibitor0.7500
Renal Organic Cation TransporterNon-inhibitor0.8376
Distribution
Subcellular localizationMitochondria0.6845
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8145
CYP450 2D6 SubstrateNon-substrate0.8661
CYP450 3A4 SubstrateNon-substrate0.5213
CYP450 1A2 InhibitorInhibitor0.9413
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8554
CYP450 2C19 InhibitorInhibitor0.8993
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7583
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9505
Non-inhibitor0.9351
AMES ToxicityAMES toxic0.8854
CarcinogensNon-carcinogens0.9300
Fish ToxicityHigh FHMT0.9145
Tetrahymena Pyriformis ToxicityHigh TPT0.9892
Honey Bee ToxicityHigh HBT0.8580
BiodegradationNot ready biodegradable0.9315
Acute Oral ToxicityII0.7527
Carcinogenicity (Three-class)Warning0.3837

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3534LogS
Caco-2 Permeability1.3352LogPapp, cm/s
Rat Acute Toxicity2.9544LD50, mol/kg
Fish Toxicity-0.0130pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7593pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link