4,5'-Dimethylangelicin plus ultraviolet A radiation (Predicted)

Basic Info

FADB-China IDP1947
Molecular Name4,5'-Dimethylangelicin plus ultraviolet A radiation
Basis for prediction Psoralen
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6640
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCc1cc2c(ccc3c(C)cc(=O)oc32)o1
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+0.9514
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.6636
P-glycoprotein SubstrateNon-substrate0.6067
P-glycoprotein InhibitorNon-inhibitor0.7103
Non-inhibitor0.8956
Renal Organic Cation TransporterNon-inhibitor0.8305
Distribution
Subcellular localizationMitochondria0.6958
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7987
CYP450 2D6 SubstrateNon-substrate0.9053
CYP450 3A4 SubstrateNon-substrate0.6619
CYP450 1A2 InhibitorInhibitor0.9241
CYP450 2C9 InhibitorNon-inhibitor0.7558
CYP450 2D6 InhibitorNon-inhibitor0.6522
CYP450 2C19 InhibitorNon-inhibitor0.5243
CYP450 3A4 InhibitorInhibitor0.7594
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5812
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9161
Non-inhibitor0.9619
AMES ToxicityNon AMES toxic0.8959
CarcinogensNon-carcinogens0.9330
Fish ToxicityHigh FHMT0.8597
Tetrahymena Pyriformis ToxicityHigh TPT0.9699
Honey Bee ToxicityHigh HBT0.8071
BiodegradationNot ready biodegradable0.8362
Acute Oral ToxicityIV0.4257
Carcinogenicity (Three-class)Non-required0.3924

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4655LogS
Caco-2 Permeability1.2876LogPapp, cm/s
Rat Acute Toxicity1.8209LD50, mol/kg
Fish Toxicity0.1444pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4926pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 3
PubChem LinkURL Link