9-Hydroxy-4-Methoxypsoralen (Predicted)

Basic Info

FADB-China IDP1950
Molecular Name9-Hydroxy-4-Methoxypsoralen
Basis for prediction Xanthotoxol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5641
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7613
Similarity (based on MCS)0.8824
2D StructureNo image
SMILESCOc1c2ccoc2c(O)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+0.8481
Human Intestinal AbsorptionHIA+0.9720
Caco-2 PermeabilityCaco2+0.5948
P-glycoprotein SubstrateNon-substrate0.5225
P-glycoprotein InhibitorNon-inhibitor0.7077
Non-inhibitor0.5099
Renal Organic Cation TransporterNon-inhibitor0.8351
Distribution
Subcellular localizationMitochondria0.7043
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7604
CYP450 2D6 SubstrateNon-substrate0.9139
CYP450 3A4 SubstrateNon-substrate0.6449
CYP450 1A2 InhibitorInhibitor0.8969
CYP450 2C9 InhibitorNon-inhibitor0.7069
CYP450 2D6 InhibitorInhibitor0.7682
CYP450 2C19 InhibitorInhibitor0.7217
CYP450 3A4 InhibitorInhibitor0.6791
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5489
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9642
Non-inhibitor0.9625
AMES ToxicityAMES toxic0.8637
CarcinogensNon-carcinogens0.9556
Fish ToxicityHigh FHMT0.9118
Tetrahymena Pyriformis ToxicityHigh TPT0.9873
Honey Bee ToxicityHigh HBT0.8061
BiodegradationNot ready biodegradable0.7810
Acute Oral ToxicityIII0.7058
Carcinogenicity (Three-class)Warning0.4683

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3895LogS
Caco-2 Permeability0.6935LogPapp, cm/s
Rat Acute Toxicity2.7497LD50, mol/kg
Fish Toxicity0.1514pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7082pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link