Arbutamine (Predicted)

Basic Info

FADB-China IDP1554
Molecular NameArbutamine
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5344
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8502
Similarity (based on MCS)0.5600
2D StructureNo image
SMILESOc1ccc(CCCCNCC(O)c2ccc(O)c(O)c2)cc1
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-0.9026
Human Intestinal AbsorptionHIA+0.9464
Caco-2 PermeabilityCaco2-0.7305
P-glycoprotein SubstrateSubstrate0.7596
P-glycoprotein InhibitorNon-inhibitor0.8011
Non-inhibitor0.5135
Renal Organic Cation TransporterNon-inhibitor0.6511
Distribution
Subcellular localizationMitochondria0.8136
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8014
CYP450 2D6 SubstrateNon-substrate0.7951
CYP450 3A4 SubstrateNon-substrate0.5827
CYP450 1A2 InhibitorNon-inhibitor0.6669
CYP450 2C9 InhibitorNon-inhibitor0.9295
CYP450 2D6 InhibitorNon-inhibitor0.8282
CYP450 2C19 InhibitorNon-inhibitor0.9358
CYP450 3A4 InhibitorNon-inhibitor0.7648
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9401
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.6306
Inhibitor0.7594
AMES ToxicityNon AMES toxic0.7687
CarcinogensNon-carcinogens0.9430
Fish ToxicityHigh FHMT0.8782
Tetrahymena Pyriformis ToxicityHigh TPT0.9056
Honey Bee ToxicityLow HBT0.6340
BiodegradationNot ready biodegradable0.5579
Acute Oral ToxicityIII0.6356
Carcinogenicity (Three-class)Non-required0.7643

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4882LogS
Caco-2 Permeability0.2011LogPapp, cm/s
Rat Acute Toxicity1.9867LD50, mol/kg
Fish Toxicity1.8202pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0666pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link