Isopimpinellin (Predicted)

Basic Info

FADB-China IDP1954
Molecular NameIsopimpinellin
Basis for prediction Bergapten
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5854
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8230
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCOc1c2ccoc2c(OC)c2oc(=O)ccc12
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+0.9030
Human Intestinal AbsorptionHIA+0.9896
Caco-2 PermeabilityCaco2+0.6297
P-glycoprotein SubstrateNon-substrate0.5520
P-glycoprotein InhibitorInhibitor0.5442
Inhibitor0.5393
Renal Organic Cation TransporterNon-inhibitor0.8358
Distribution
Subcellular localizationMitochondria0.6440
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8247
CYP450 2D6 SubstrateNon-substrate0.9091
CYP450 3A4 SubstrateNon-substrate0.5773
CYP450 1A2 InhibitorInhibitor0.9237
CYP450 2C9 InhibitorNon-inhibitor0.7521
CYP450 2D6 InhibitorInhibitor0.9047
CYP450 2C19 InhibitorInhibitor0.9101
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7534
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9676
Non-inhibitor0.9569
AMES ToxicityAMES toxic0.7091
CarcinogensNon-carcinogens0.9472
Fish ToxicityHigh FHMT0.9360
Tetrahymena Pyriformis ToxicityHigh TPT0.9782
Honey Bee ToxicityHigh HBT0.8451
BiodegradationNot ready biodegradable0.7842
Acute Oral ToxicityIII0.5132
Carcinogenicity (Three-class)Warning0.4385

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4826LogS
Caco-2 Permeability0.9229LogPapp, cm/s
Rat Acute Toxicity2.6989LD50, mol/kg
Fish Toxicity-0.1607pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5661pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link