5-Methylangelicin plus ultraviolet A radiation (Predicted)

Basic Info

FADB-China IDP1949
Molecular Name5-Methylangelicin plus ultraviolet A radiation
Basis for prediction Psoralen
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4909
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7151
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESCc1cc2occc2c2oc(=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+0.9568
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6565
P-glycoprotein SubstrateNon-substrate0.6057
P-glycoprotein InhibitorNon-inhibitor0.7548
Non-inhibitor0.8997
Renal Organic Cation TransporterNon-inhibitor0.8132
Distribution
Subcellular localizationMitochondria0.6770
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7628
CYP450 2D6 SubstrateNon-substrate0.9066
CYP450 3A4 SubstrateNon-substrate0.7078
CYP450 1A2 InhibitorInhibitor0.9526
CYP450 2C9 InhibitorNon-inhibitor0.5857
CYP450 2D6 InhibitorNon-inhibitor0.5603
CYP450 2C19 InhibitorInhibitor0.6431
CYP450 3A4 InhibitorInhibitor0.7449
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5880
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8898
Non-inhibitor0.9684
AMES ToxicityNon AMES toxic0.8462
CarcinogensNon-carcinogens0.9446
Fish ToxicityHigh FHMT0.8668
Tetrahymena Pyriformis ToxicityHigh TPT0.9685
Honey Bee ToxicityHigh HBT0.7872
BiodegradationNot ready biodegradable0.8081
Acute Oral ToxicityIII0.3803
Carcinogenicity (Three-class)Warning0.4487

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4302LogS
Caco-2 Permeability1.2168LogPapp, cm/s
Rat Acute Toxicity1.9468LD50, mol/kg
Fish Toxicity0.1883pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4487pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 3
PubChem LinkURL Link