Tulobuterol hydrochloride (Predicted)

Basic Info

FADB-China IDP0068
Molecular NameTulobuterol hydrochloride
Basis for prediction Tulobuterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9796
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9375
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1ccccc1Cl.Cl
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+0.9081
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2+0.6103
P-glycoprotein SubstrateSubstrate0.5581
P-glycoprotein InhibitorNon-inhibitor0.8382
Non-inhibitor0.9579
Renal Organic Cation TransporterNon-inhibitor0.8683
Distribution
Subcellular localizationMitochondria0.6800
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7774
CYP450 2D6 SubstrateNon-substrate0.6028
CYP450 3A4 SubstrateNon-substrate0.5409
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.6297
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5105
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9465
Non-inhibitor0.7549
AMES ToxicityNon AMES toxic0.9229
CarcinogensNon-carcinogens0.6967
Fish ToxicityHigh FHMT0.9032
Tetrahymena Pyriformis ToxicityHigh TPT0.9954
Honey Bee ToxicityLow HBT0.6244
BiodegradationNot ready biodegradable0.9972
Acute Oral ToxicityIII0.5373
Carcinogenicity (Three-class)Non-required0.6228

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6943LogS
Caco-2 Permeability1.1950LogPapp, cm/s
Rat Acute Toxicity2.8124LD50, mol/kg
Fish Toxicity1.2157pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5686pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link