Bambuterol hydrochloride (Predicted)

Basic Info

FADB-China IDP0060
Molecular NameBambuterol hydrochloride
Basis for prediction Bambuterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9878
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9630
2D StructureNo image
SMILESCN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.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-0.6756
Human Intestinal AbsorptionHIA+0.9567
Caco-2 PermeabilityCaco2-0.6419
P-glycoprotein SubstrateSubstrate0.6619
P-glycoprotein InhibitorNon-inhibitor0.8943
Non-inhibitor0.8835
Renal Organic Cation TransporterNon-inhibitor0.9458
Distribution
Subcellular localizationMitochondria0.5785
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7281
CYP450 2D6 SubstrateNon-substrate0.8172
CYP450 3A4 SubstrateSubstrate0.5333
CYP450 1A2 InhibitorNon-inhibitor0.8605
CYP450 2C9 InhibitorNon-inhibitor0.8931
CYP450 2D6 InhibitorInhibitor0.7471
CYP450 2C19 InhibitorNon-inhibitor0.8417
CYP450 3A4 InhibitorNon-inhibitor0.8709
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9507
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9708
Non-inhibitor0.9241
AMES ToxicityNon AMES toxic0.7528
CarcinogensNon-carcinogens0.6789
Fish ToxicityHigh FHMT0.9555
Tetrahymena Pyriformis ToxicityHigh TPT0.9868
Honey Bee ToxicityLow HBT0.5673
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5748
Carcinogenicity (Three-class)Non-required0.6182

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7311LogS
Caco-2 Permeability0.2278LogPapp, cm/s
Rat Acute Toxicity2.6905LD50, mol/kg
Fish Toxicity0.6966pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3476pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link