Hexoprenaline sulfate (Predicted)

Basic Info

FADB-China IDP1563
Molecular NameHexoprenaline sulfate
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4217
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8674
Similarity (based on MCS)0.3784
2D StructureNo image
SMILESO=S(=O)(O)O.Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
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-0.6221
Human Intestinal AbsorptionHIA+0.6724
Caco-2 PermeabilityCaco2-0.6608
P-glycoprotein SubstrateSubstrate0.6856
P-glycoprotein InhibitorNon-inhibitor0.6604
Non-inhibitor0.9531
Renal Organic Cation TransporterNon-inhibitor0.7931
Distribution
Subcellular localizationMitochondria0.6009
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7739
CYP450 2D6 SubstrateNon-substrate0.7954
CYP450 3A4 SubstrateNon-substrate0.5390
CYP450 1A2 InhibitorNon-inhibitor0.7157
CYP450 2C9 InhibitorNon-inhibitor0.8009
CYP450 2D6 InhibitorNon-inhibitor0.8740
CYP450 2C19 InhibitorNon-inhibitor0.7809
CYP450 3A4 InhibitorNon-inhibitor0.9029
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9172
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.8183
Inhibitor0.7905
AMES ToxicityNon AMES toxic0.6713
CarcinogensNon-carcinogens0.5629
Fish ToxicityHigh FHMT0.9774
Tetrahymena Pyriformis ToxicityHigh TPT0.8398
Honey Bee ToxicityLow HBT0.5576
BiodegradationNot ready biodegradable0.6191
Acute Oral ToxicityIII0.6384
Carcinogenicity (Three-class)Non-required0.6916

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3457LogS
Caco-2 Permeability-0.4700LogPapp, cm/s
Rat Acute Toxicity2.2491LD50, mol/kg
Fish Toxicity1.5601pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1088pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link