Terbutaline (Predicted)

Basic Info

FADB-China IDP1550
Molecular NameTerbutaline
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6800
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8837
Similarity (based on MCS)0.8824
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1
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-0.9355
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2-0.8404
P-glycoprotein SubstrateSubstrate0.6335
P-glycoprotein InhibitorNon-inhibitor0.8954
Non-inhibitor0.9672
Renal Organic Cation TransporterNon-inhibitor0.9067
Distribution
Subcellular localizationMitochondria0.6157
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7678
CYP450 2D6 SubstrateNon-substrate0.7922
CYP450 3A4 SubstrateNon-substrate0.6291
CYP450 1A2 InhibitorNon-inhibitor0.9516
CYP450 2C9 InhibitorNon-inhibitor0.9303
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9115
CYP450 3A4 InhibitorNon-inhibitor0.8766
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9117
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9548
Non-inhibitor0.9467
AMES ToxicityNon AMES toxic0.9119
CarcinogensNon-carcinogens0.8484
Fish ToxicityHigh FHMT0.6100
Tetrahymena Pyriformis ToxicityHigh TPT0.9334
Honey Bee ToxicityHigh HBT0.6048
BiodegradationNot ready biodegradable0.9808
Acute Oral ToxicityIII0.7600
Carcinogenicity (Three-class)Warning0.5383

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8429LogS
Caco-2 Permeability0.0012LogPapp, cm/s
Rat Acute Toxicity2.1080LD50, mol/kg
Fish Toxicity1.6755pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2852pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, OpenFoodTox
PubChem LinkURL Link