Pimpinellin (Predicted)

Basic Info

FADB-China IDP1955
Molecular NamePimpinellin
Basis for prediction Bergapten
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5691
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7440
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCOc1c(OC)c2occc2c2oc(=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+0.9073
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2+0.7454
P-glycoprotein SubstrateNon-substrate0.5472
P-glycoprotein InhibitorInhibitor0.6382
Inhibitor0.5097
Renal Organic Cation TransporterNon-inhibitor0.8445
Distribution
Subcellular localizationMitochondria0.6582
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8128
CYP450 2D6 SubstrateNon-substrate0.8969
CYP450 3A4 SubstrateNon-substrate0.5638
CYP450 1A2 InhibitorInhibitor0.9499
CYP450 2C9 InhibitorNon-inhibitor0.6599
CYP450 2D6 InhibitorInhibitor0.5728
CYP450 2C19 InhibitorInhibitor0.9452
CYP450 3A4 InhibitorInhibitor0.7206
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8133
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9682
Non-inhibitor0.9503
AMES ToxicityNon AMES toxic0.5874
CarcinogensNon-carcinogens0.9533
Fish ToxicityHigh FHMT0.9506
Tetrahymena Pyriformis ToxicityHigh TPT0.9514
Honey Bee ToxicityHigh HBT0.8000
BiodegradationNot ready biodegradable0.7479
Acute Oral ToxicityII0.5601
Carcinogenicity (Three-class)Non-required0.3731

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5997LogS
Caco-2 Permeability1.0775LogPapp, cm/s
Rat Acute Toxicity2.8986LD50, mol/kg
Fish Toxicity-0.3381pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4482pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link