Psoralen (Predicted)

Basic Info

FADB-China IDP1951
Molecular NamePsoralen
Basis for prediction Xanthotoxol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5636
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7743
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESO=c1ccc2cc3ccoc3cc2o1
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+0.9719
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.6155
P-glycoprotein SubstrateNon-substrate0.6821
P-glycoprotein InhibitorNon-inhibitor0.8056
Non-inhibitor0.8922
Renal Organic Cation TransporterNon-inhibitor0.8028
Distribution
Subcellular localizationMitochondria0.6286
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8208
CYP450 2D6 SubstrateNon-substrate0.9092
CYP450 3A4 SubstrateNon-substrate0.7451
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.5345
CYP450 2D6 InhibitorInhibitor0.6769
CYP450 2C19 InhibitorInhibitor0.7951
CYP450 3A4 InhibitorInhibitor0.7675
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6336
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9023
Non-inhibitor0.9689
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9509
Fish ToxicityHigh FHMT0.8638
Tetrahymena Pyriformis ToxicityHigh TPT0.9449
Honey Bee ToxicityHigh HBT0.7961
BiodegradationNot ready biodegradable0.7153
Acute Oral ToxicityII0.7408
Carcinogenicity (Three-class)Warning0.4491

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2949LogS
Caco-2 Permeability1.2133LogPapp, cm/s
Rat Acute Toxicity2.4984LD50, mol/kg
Fish Toxicity0.3975pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5187pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link