Terbutaline Sulfate (Predicted)

Basic Info

FADB-China IDP1559
Molecular NameTerbutaline Sulfate
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8779
Similarity (based on MCS)0.3947
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
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-0.5952
Human Intestinal AbsorptionHIA+0.7881
Caco-2 PermeabilityCaco2-0.6779
P-glycoprotein SubstrateSubstrate0.6304
P-glycoprotein InhibitorNon-inhibitor0.6827
Non-inhibitor0.9859
Renal Organic Cation TransporterNon-inhibitor0.9067
Distribution
Subcellular localizationMitochondria0.4996
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7104
CYP450 2D6 SubstrateNon-substrate0.8052
CYP450 3A4 SubstrateNon-substrate0.5874
CYP450 1A2 InhibitorNon-inhibitor0.7446
CYP450 2C9 InhibitorNon-inhibitor0.7990
CYP450 2D6 InhibitorNon-inhibitor0.8638
CYP450 2C19 InhibitorNon-inhibitor0.7724
CYP450 3A4 InhibitorNon-inhibitor0.8941
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8750
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7179
Non-inhibitor0.6949
AMES ToxicityNon AMES toxic0.7067
CarcinogensCarcinogens 0.7041
Fish ToxicityHigh FHMT0.9848
Tetrahymena Pyriformis ToxicityHigh TPT0.8966
Honey Bee ToxicityHigh HBT0.5697
BiodegradationNot ready biodegradable0.9926
Acute Oral ToxicityIII0.6303
Carcinogenicity (Three-class)Non-required0.5730

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3166LogS
Caco-2 Permeability-0.4948LogPapp, cm/s
Rat Acute Toxicity2.3228LD50, mol/kg
Fish Toxicity1.2758pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1556pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals
PubChem LinkURL Link