Sphondin (Predicted)

Basic Info

FADB-China IDP1946
Molecular NameSphondin
Basis for prediction Psoralen
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4956
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6777
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCOc1cc2ccc(=O)oc2c2ccoc12
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+0.9211
Human Intestinal AbsorptionHIA+0.9921
Caco-2 PermeabilityCaco2+0.6185
P-glycoprotein SubstrateNon-substrate0.5518
P-glycoprotein InhibitorInhibitor0.5000
Inhibitor0.5468
Renal Organic Cation TransporterNon-inhibitor0.8178
Distribution
Subcellular localizationMitochondria0.6431
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7921
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6236
CYP450 1A2 InhibitorInhibitor0.9629
CYP450 2C9 InhibitorNon-inhibitor0.5968
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorInhibitor0.9316
CYP450 3A4 InhibitorInhibitor0.7740
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7381
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9563
Non-inhibitor0.9638
AMES ToxicityAMES toxic0.8860
CarcinogensNon-carcinogens0.9552
Fish ToxicityHigh FHMT0.9401
Tetrahymena Pyriformis ToxicityHigh TPT0.9849
Honey Bee ToxicityHigh HBT0.8252
BiodegradationNot ready biodegradable0.7255
Acute Oral ToxicityIII0.7930
Carcinogenicity (Three-class)Warning0.5533

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5238LogS
Caco-2 Permeability0.8187LogPapp, cm/s
Rat Acute Toxicity2.4054LD50, mol/kg
Fish Toxicity-0.1047pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5977pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link